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Chemical ID: 4845202

Chemical ID:

4845202

Name [?]:

2-(4-azepan-1-ylquinazolin-2-yl)-6-methoxy-phenol

SMILES [?]:

COc1cccc(c1O)c2nc3ccccc3c(n2)N4CCCCCC4

InChi [?]:

InChI=1/C21H23N3O2/c1-26-18-12-8-10-16(19(18)25)20-22-17-11-5-4-9-15(17)21(23-20)24-13-6-2-3-7-14-24/h4-5,8-12,25H,2-3,6-7,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,24,15,14,22,25,5,16,6,13,4,21,26,17,7,12,3,8,10,18,11,19,20,9,2/E:(2,3)(6,7)(13,14)/rA:26nCOCCCCCCOCNCCCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;d11;s12;d13;s14;d15;s12s16;d17;d10s18;s18;s20;s21;s22;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.28552
Area:	533.272
Solvation:	-4.04628
Coulombic:	-43.713

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	349.426
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.78
LogP (Chemaxon):	4.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value