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Chemical ID: 3888370
Chemical ID:
3888370
Name [?]:
ethyl 3-[[2-methyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]carbamoylamino]propanoate
SMILES [?]:
CCOC(=O)CCNC(=O)Nc1ccc2c(c1)c(=O)n(c(n2)C)Cc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C28H28N4O4/c1-3-36-26(33)15-16-29-28(35)31-23-13-14-25-24(17-23)27(34)32(19(2)30-25)18-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-14,17H,3,15-16,18H2,1-2H3,(H2,29,31,35)
InChi Info:
AuxInfo=1/1/N:1,23,2,34,33,35,32,36,26,30,27,29,13,14,6,7,17,24,21,25,31,28,12,16,15,4,18,9,8,22,11,20,5,19,10,3/E:(5,6)(7,8)(9,10)(11,12)/rA:36nCCOCOCCNCONCCCCCCCONCNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s20;s15d21;s21;s20;s24;s25;d26;s27;d28;d25s29;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N4O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1431 |
Area: | 759.928 |
Solvation: | -4.85512 |
Coulombic: | -75.3272 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 484.546 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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