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

• ChemBase ID: 410704
• Molecular Formular: C27H28N2O3S
• Molecular Mass: 460.58782
• Monoisotopic Mass: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2c(ccs2)C)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-18-6-5-7-21(14-18)25-22(15-20-8-9-23(32-4)16-24(20)28-25)17-29(11-12-31-3)27(30)26-19(2)10-13-33-26/h5-10,13-16H,11-12,17H2,1-4H3
• InChIKey: OQNDCIQZSLBHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.910231
• LogD (pH = 7.4): 5.9213753
• Log P: 5.9215193
• Molar Refractivity: 132.7069 cm^3
• Polarizability: 53.104942 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: -5.9
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6