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Chemical ID: 5877724
Chemical ID:
5877724
Name [?]:
3-benzyl-1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-1-isopentyl-urea
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(CCC(C)C)C(=O)NCc4ccccc4
InChi [?]:
InChI=1/C32H38N4O2/c1-5-24-16-18-26(19-17-24)36-30(34-28-15-11-10-14-27(28)31(36)37)29(6-2)35(21-20-23(3)4)32(38)33-22-25-12-8-7-9-13-25/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,38)
InChi Info:
AuxInfo=1/1/N:1,22,27,28,2,21,36,35,37,14,15,34,38,13,16,4,8,5,7,25,24,32,26,3,33,6,12,17,20,19,10,29,31,18,23,9,11,30/E:(3,4)(8,9)(12,13)(16,17)(18,19)/rA:38cCCCCCCCCNCOCCCCCCNCCCCNCCCCCCONCCCCCCC/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;s26;s23;d29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H38N4O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.0589 |
Area: | 757.985 |
Solvation: | -2.89073 |
Coulombic: | -58.4016 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.67 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.95 |
LogP (Chemaxon): | 6.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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