N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 795184
• Molecular Formular: C31H26N2O5S
• Molecular Mass: 538.61354
• Monoisotopic Mass: 538.15624294
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccco1)c1cccc(c1)OC
• InChI: InChI=1S/C31H26N2O5S/c1-35-24-6-3-5-21(14-24)30-23(13-20-8-10-26(39-2)16-27(20)32-30)17-33(18-25-7-4-12-36-25)31(34)22-9-11-28-29(15-22)38-19-37-28/h3-16H,17-19H2,1-2H3
• InChIKey: XATRWHIUZKWBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.063353
• LogD (pH = 7.4): 6.064921
• Log P: 6.064941
• Molar Refractivity: 150.2204 cm^3
• Polarizability: 60.329803 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.17
• LOG S: -6.59
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 6