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Chemical ID: 5877920
Chemical ID:
5877920
Name [?]:
N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-fluoro-N-(2-furylmethyl)benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccco4)C(=O)c5cccc(c5)F
InChi [?]:
InChI=1/C31H28FN3O3/c1-3-21-14-16-24(17-15-21)35-29(33-27-13-6-5-12-26(27)31(35)37)28(4-2)34(20-25-11-8-18-38-25)30(36)22-9-7-10-23(32)19-22/h5-19,28H,3-4,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,14,15,34,27,33,35,26,13,16,4,8,5,7,28,37,24,3,32,36,6,25,12,17,20,19,30,10,38,18,23,9,31,11,29/E:(14,15)(16,17)/rA:38cCCCCCCCCNCOCCCCCCNCCCCNCCCCCOCOCCCCCCF/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;d25;s26;d27;s25s28;s23;d30;s30;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28FN3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2802 |
Area: | 686.191 |
Solvation: | -4.87459 |
Coulombic: | -53.1667 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 509.571 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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