N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 487666
• Molecular Formular: C31H26N2O3S
• Molecular Mass: 506.61474
• Monoisotopic Mass: 506.1664137
• SMILES: n1c(c(CN(C(=O)c2sccc2)Cc2cc3c(OCO3)cc2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26N2O3S/c1-20-5-3-6-24(13-20)30-25(16-23-10-8-21(2)14-26(23)32-30)18-33(31(34)29-7-4-12-37-29)17-22-9-11-27-28(15-22)36-19-35-27/h3-16H,17-19H2,1-2H3
• InChIKey: JFDGYUBQVQSUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.4621186
• LogD (pH = 7.4): 7.4737225
• Log P: 7.4738727
• Molar Refractivity: 145.5797 cm^3
• Polarizability: 58.287495 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.96
• LOG S: -6.67
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6