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

• ChemBase编号: 795184
• 分子式: C31H26N2O5S
• 平均质量: 538.61354
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.063353
• LogD (pH = 7.4): 6.064921
• Log P: 6.064941
• 摩尔折射率: 150.2204 cm^3
• 极化性: 60.329803 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.59
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6