[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 480390
• 分子式: C24H25N3OS
• 平均质量: 403.5398
• 单一同位素质量: 403.17183344
• SMILES: n1c(c(CN(C(c2ncccc2)COC)C)cc2c1c(ccc2)C)c1sccc1
• Canonical SMILES: COCC(N(Cc1cc2cccc(c2nc1c1cccs1)C)C)c1ccccn1
• InChI: InChI=1S/C24H25N3OS/c1-17-8-6-9-18-14-19(24(26-23(17)18)22-11-7-13-29-22)15-27(2)21(16-28-3)20-10-4-5-12-25-20/h4-14,21H,15-16H2,1-3H3
• InChIKey: GYXRKDKDZBRQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: 2-methoxy-N-methyl-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3089542
• LogD (pH = 7.4): 4.8754425
• Log P: 5.1491957
• 摩尔折射率: 117.9396 cm^3
• 极化性: 48.530426 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 3.63
• LOG S: -2.93
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7