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Chemical ID: 5875033
Chemical ID:
5875033
Name [?]:
N-butyl-2-fluoro-N-[1-[4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)C)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C28H28FN3O2/c1-4-5-18-31(27(33)22-10-6-8-12-24(22)29)20(3)26-30-25-13-9-7-11-23(25)28(34)32(26)21-16-14-19(2)15-17-21/h6-17,20H,4-5,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,7,2,3,30,13,31,12,29,14,32,11,21,23,20,24,4,22,6,19,28,15,33,10,8,26,16,34,9,5,18,27,17/E:(14,15)(16,17)/rA:34cCCCCNCCCNCCCCCCCONCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28FN3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2247 |
Area: | 651.645 |
Solvation: | -4.06647 |
Coulombic: | -46.4827 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.15 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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