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Chemical ID: 5879543
Chemical ID:
5879543
Name [?]:
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCCOC)C(C)c2nc3ccccc3c(=O)n2c4ccc(cc4C)C
InChi [?]:
InChI=1/C33H39N3O3/c1-6-7-11-26-15-17-27(18-16-26)32(37)35(20-10-21-39-5)25(4)31-34-29-13-9-8-12-28(29)33(38)36(31)30-19-14-23(2)22-24(30)3/h8-9,12-19,22,25H,6-7,10-11,20-21H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,39,38,20,18,2,3,26,25,15,4,27,24,34,6,10,7,9,33,14,16,36,35,37,19,5,8,28,23,32,21,11,29,22,13,31,12,30,17/E:(15,16)(17,18)/rA:39cCCCCCCCCCCCONCCCOCCCCNCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s17;s13;s19;s19;d21;s22;s23;d24;s25;d26;d23s27;s28;d29;s21s29;s31;s32;d33;s34;d35;d32s36;s37;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H39N3O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1862 |
Area: | 746.263 |
Solvation: | -4.47039 |
Coulombic: | -51.2444 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 525.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.07 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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