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Chemical ID: 5874642
Chemical ID:
5874642
Name [?]:
N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-fluoro-N-propyl-benzamide
SMILES [?]:
CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C29H30FN3O3/c1-4-18-32(28(34)20-10-9-11-21(30)19-20)26(5-2)27-31-25-13-8-7-12-24(25)29(35)33(27)22-14-16-23(17-15-22)36-6-3/h7-17,19,26H,4-6,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,27,2,6,26,13,12,32,31,33,14,11,20,24,21,23,3,35,30,34,19,22,15,10,5,8,28,16,36,9,4,18,29,17,25/E:(14,15)(16,17)/rA:36cCCCNCCCCNCCCCCCCONCCCCCCOCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s4;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30FN3O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2534 |
Area: | 686.679 |
Solvation: | -4.91359 |
Coulombic: | -53.3978 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 487.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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