(1-benzothiophen-2-ylmethyl)({[6,7-dimethoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 850673
• 分子式: C25H22N2O2S2
• 平均质量: 446.58438
• 单一同位素质量: 446.11226995
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNCc1sc2c(c1)cccc2)c1sccc1
• Canonical SMILES: COc1cc2cc(CNCc3cc4c(s3)cccc4)c(nc2cc1OC)c1cccs1
• InChI: InChI=1S/C25H22N2O2S2/c1-28-21-12-17-10-18(14-26-15-19-11-16-6-3-4-7-23(16)31-19)25(24-8-5-9-30-24)27-20(17)13-22(21)29-2/h3-13,26H,14-15H2,1-2H3
• InChIKey: CFKDTLBHHOYTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[6,7-dimethoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[6,7-dimethoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: (1-benzothien-2-ylmethyl){[6,7-dimethoxy-2-(2-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.838898
• LogD (pH = 7.4): 4.239568
• Log P: 5.917068
• 摩尔折射率: 125.5446 cm^3
• 极化性: 52.63626 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.49
• LOG S: -5.83
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5