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Chemical ID: 5876984
Chemical ID:
5876984
Name [?]:
3-(2,6-diisopropylphenyl)-1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-propyl-urea
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)CC)C(=O)Nc4c(cccc4C(C)C)C(C)C
InChi [?]:
InChI=1/C34H42N4O2/c1-8-21-37(34(40)36-31-27(22(3)4)14-12-15-28(31)23(5)6)24(7)32-35-30-16-11-10-13-29(30)33(39)38(32)26-19-17-25(9-2)18-20-26/h10-20,22-24H,8-9,21H2,1-7H3,(H,36,40)
InChi Info:
AuxInfo=1/1/N:1,25,36,37,39,40,6,2,24,12,11,32,13,33,31,10,20,22,19,23,3,35,38,5,21,18,34,30,14,9,29,7,15,26,8,28,4,17,16,27/E:(3,4,5,6)(14,15)(17,18)(19,20)(22,23)(27,28)/rA:40cCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s4;d26;s26;s28;s29;d30;s31;d32;d29s33;s34;s35;s35;s30;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H42N4O2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.3075 |
Area: | 769.963 |
Solvation: | -2.94157 |
Coulombic: | -57.2618 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 538.723 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.76 |
LogP (Chemaxon): | 7.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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