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Chemical ID: 5877745
Chemical ID:
5877745
Name [?]:
3-cyclohexyl-1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-1-phenethyl-urea
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(CCc4ccccc4)C(=O)NC5CCCCC5
InChi [?]:
InChI=1/C34H40N4O2/c1-3-25-19-21-28(22-20-25)38-32(36-30-18-12-11-17-29(30)33(38)39)31(4-2)37(24-23-26-13-7-5-8-14-26)34(40)35-27-15-9-6-10-16-27/h5,7-8,11-14,17-22,27,31H,3-4,6,9-10,15-16,23-24H2,1-2H3,(H,35,40)
InChi Info:
AuxInfo=1/1/N:1,22,2,21,29,38,28,30,37,39,14,15,27,31,36,40,13,16,4,8,5,7,25,24,3,26,35,6,12,17,20,19,10,32,34,18,23,9,11,33/E:(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/rA:40cCCCCCCCCNCOCCCCCCNCCCCNCCCCCCCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s20;s23;s24;s25;s26;d27;s28;d29;d26s30;s23;d32;s32;s34;s35;s36;s37;s38;s35s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H40N4O2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.3938 |
Area: | 773.213 |
Solvation: | -2.93658 |
Coulombic: | -58.019 |
Bond Count [?]
All: | 44 |
Single: | 32 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 536.707 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.08 |
LogP (Chemaxon): | 7.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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