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Chemical ID: 5876600

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)N(CCC(C)C)C(=O)CC(C)(C)C

Chemical ID:

5876600

Name [?]:

N-[1-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]propyl]-N-isopentyl-3,3-dimethyl-butanamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)N(CCC(C)C)C(=O)CC(C)(C)C

InChi [?]:

InChI=1/C28H36ClN3O2/c1-7-24(31(16-15-19(2)3)25(33)18-28(4,5)6)26-30-23-14-9-8-13-22(23)27(34)32(26)21-12-10-11-20(29)17-21/h8-14,17,19,24H,7,15-16,18H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,26,27,32,33,34,2,9,8,17,18,16,10,7,24,23,20,30,25,19,15,11,6,3,28,4,12,31,21,5,22,14,29,13/E:(2,3)(4,5,6)/rA:34cCCCCNCCCCCCCONCCCCCCClNCCCCCCOCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s3;s22;s23;s24;s25;s25;s22;d28;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆ClN₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.741
Area:	647.176
Solvation:	-2.43843
Coulombic:	-42.6406

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.057
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.25
LogP (Chemaxon):	6.6

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