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

• ChemBase编号: 440245
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CCC1)C)c1sccc1
• Canonical SMILES: CN1CCCN(CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C21H25N3S/c1-16-6-7-17-14-18(15-24-9-4-8-23(2)10-11-24)21(22-19(17)13-16)20-5-3-12-25-20/h3,5-7,12-14H,4,8-11,15H2,1-2H3
• InChIKey: GPDMDMSDKNIKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67538595
• LogD (pH = 7.4): 2.2681344
• Log P: 4.303022
• 摩尔折射率: 106.1328 cm^3
• 极化性: 43.666073 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.86
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3