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Chemical ID: 5877935
Chemical ID:
5877935
Name [?]:
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]cyclohexanecarboxamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccccc4)C(=O)C5CCCCC5
InChi [?]:
InChI=1/C33H37N3O2/c1-3-24-19-21-27(22-20-24)36-31(34-29-18-12-11-17-28(29)33(36)38)30(4-2)35(23-25-13-7-5-8-14-25)32(37)26-15-9-6-10-16-26/h5,7-8,11-14,17-22,26,30H,3-4,6,9-10,15-16,23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,28,36,27,29,35,37,14,15,26,30,34,38,13,16,4,8,5,7,24,3,25,33,6,12,17,20,19,31,10,18,23,9,32,11/E:(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/rA:38cCCCCCCCCNCOCCCCCCNCCCCNCCCCCCCCOCCCCCC/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;d26;s27;d28;d25s29;s23;d31;s31;s33;s34;s35;s36;s33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H37N3O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9685 |
Area: | 695.445 |
Solvation: | -3.41766 |
Coulombic: | -42.8388 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 507.666 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.36 |
LogP (Chemaxon): | 7.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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