7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-(thiophen-2-yl)quinoline

• ChemBase编号: 446570
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CCN(CCC1)C)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCCN(CC1)C)c1cccs1
• InChI: InChI=1S/C21H25N3OS/c1-23-8-4-9-24(11-10-23)15-17-13-16-6-7-18(25-2)14-19(16)22-21(17)20-5-3-12-26-20/h3,5-7,12-14H,4,8-11,15H2,1-2H3
• InChIKey: TXWUMBQXDIXPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-(thiophen-2-yl)quinoline
• 别名: 7-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.098236285
• LogD (pH = 7.4): 1.6370609
• Log P: 3.631929
• 摩尔折射率: 107.5548 cm^3
• 极化性: 44.366615 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.8
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4