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Chemical ID: 5898074

c1ccc(cc1)n2c(cc(n2)c3ccco3)C(=O)N4CCC5(CC4)OCCO5

Chemical ID:

5898074

Name [?]:

1,4-dioxa-8-azaspiro[4.5]dec-8-yl-[5-(2-furyl)-2-phenyl-pyrazol-3-yl]-methanone

SMILES [?]:

c1ccc(cc1)n2c(cc(n2)c3ccco3)C(=O)N4CCC5(CC4)OCCO5

InChi [?]:

InChI=1/C21H21N3O4/c25-20(23-10-8-21(9-11-23)27-13-14-28-21)18-15-17(19-7-4-12-26-19)22-24(18)16-5-2-1-3-6-16/h1-7,12,15H,8-11,13-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,3,5,13,21,23,20,24,15,26,27,9,4,10,8,12,17,22,11,19,7,18,16,25,28/E:(2,3)(5,6)(8,9)(10,11)(13,14)(27,28)/rA:28nCCCCCCNCCCNCCCCOCONCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;d12;s13;d14;s12s15;s8;d17;s17;s19;s20;s21;s22;s19s23;s22;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	9.37545
Area:	570.774
Solvation:	-4.89391
Coulombic:	-47.8719

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	379.409
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.37
LogP (Chemaxon):	2.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value