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Chemical ID: 5879315
Chemical ID:
5879315
Name [?]:
N-(3-methoxypropyl)-N-[1-[4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCCOC)C(C)c2nc3ccccc3c(=O)n2c4ccc(cc4)C
InChi [?]:
InChI=1/C33H39N3O3/c1-5-6-7-11-26-16-18-27(19-17-26)32(37)35(22-10-23-39-4)25(3)31-34-30-13-9-8-12-29(30)33(38)36(31)28-20-14-24(2)15-21-28/h8-9,12-21,25H,5-7,10-11,22-23H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,21,19,2,3,4,27,26,16,5,28,25,35,37,7,11,8,10,34,38,15,17,36,20,6,9,33,29,24,22,12,30,23,14,32,13,31,18/E:(14,15)(16,17)(18,19)(20,21)/rA:39cCCCCCCCCCCCCONCCCOCCCCNCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s18;s14;s20;s20;d22;s23;s24;d25;s26;d27;d24s28;s29;d30;s22s30;s32;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H39N3O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.5195 |
Area: | 798.532 |
Solvation: | -4.44378 |
Coulombic: | -51.6597 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 525.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.41 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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