N-(furan-2-ylmethyl)-2,3-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 442077
• 分子式: C32H30N2O5S
• 平均质量: 554.656
• 单一同位素质量: 554.18754307
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)c2cc(OC)ccc2)Cc2occc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cccc(c1OC)OC)Cc1ccco1
• InChI: InChI=1S/C32H30N2O5S/c1-36-24-9-5-8-22(17-24)30-23(16-21-13-14-26(40-4)18-28(21)33-30)19-34(20-25-10-7-15-39-25)32(35)27-11-6-12-29(37-2)31(27)38-3/h5-18H,19-20H2,1-4H3
• InChIKey: VELVUNPZTFUDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.124777
• LogD (pH = 7.4): 6.1263447
• Log P: 6.1263647
• 摩尔折射率: 157.3799 cm^3
• 极化性: 62.915 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.27
• LOG S: -6.52
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6