N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 321786
• Molecular Formular: C28H31FN4O4S
• Molecular Mass: 538.6335432
• Monoisotopic Mass: 538.20500471
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1csc(n1)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C28H31FN4O4S/c1-17-30-23(16-38-17)28(34)33(12-11-18-7-9-20(29)10-8-18)15-19-13-21-22(31-27(19)32(2)3)14-24(35-4)26(37-6)25(21)36-5/h7-10,13-14,16H,11-12,15H2,1-6H3
• InChIKey: DOGWDKHEGUMZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4686294
• LogD (pH = 7.4): 4.6036043
• Log P: 4.7063975
• Molar Refractivity: 146.4565 cm^3
• Polarizability: 56.07948 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.4
• LOG S: -7.53
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6