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Chemical ID: 5877538

CCOc1ccc(cc1)n2c(=O)c3ccccc3nc2C(C)N(C)C(=O)C(c4ccccc4)c5ccccc5

Chemical ID:

5877538

Name [?]:

N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-methyl-2,2-diphenyl-acetamide

SMILES [?]:

CCOc1ccc(cc1)n2c(=O)c3ccccc3nc2C(C)N(C)C(=O)C(c4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C33H31N3O3/c1-4-39-27-21-19-26(20-22-27)36-31(34-29-18-12-11-17-28(29)32(36)37)23(2)35(3)33(38)30(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-23,30H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,24,2,31,37,30,32,36,38,15,16,29,33,35,39,14,17,6,8,5,9,21,28,34,7,4,13,18,27,20,11,25,19,23,10,12,26,3/E:(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(24,25)/rA:39cCCOCCCCCCNCOCCCCCCNCCCNCCOCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s10d19;s20;s21;s21;s23;s23;d25;s25;s27;s28;d29;s30;d31;d28s32;s27;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₁N₃O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9899
Area:	742.575
Solvation:	-4.57445
Coulombic:	-50.8719

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.618
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.01
LogP (Chemaxon):	6.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value