N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 696279
• Molecular Formular: C27H28N2O3S
• Molecular Mass: 460.58782
• Monoisotopic Mass: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-18-6-5-7-21(14-18)26-22(15-20-9-10-23(32-4)16-24(20)28-26)17-29(12-13-31-3)27(30)25-11-8-19(2)33-25/h5-11,14-16H,12-13,17H2,1-4H3
• InChIKey: WFZDLHKNTYCUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0426702
• LogD (pH = 7.4): 6.0538144
• Log P: 6.0539584
• Molar Refractivity: 132.722 cm^3
• Polarizability: 53.10879 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.71
• LOG S: -5.37
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6