N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 642285
• 分子式: C26H25ClN2O2S
• 平均质量: 465.0069
• 单一同位素质量: 464.13252673
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCOC)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C26H25ClN2O2S/c1-18-4-3-5-21(12-18)26-22(14-20-6-7-23(27)15-24(20)28-26)16-29(9-10-31-2)25(30)13-19-8-11-32-17-19/h3-8,11-12,14-15,17H,9-10,13,16H2,1-2H3
• InChIKey: BVIQGLGARMKWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0168805
• LogD (pH = 7.4): 6.0175314
• Log P: 6.0175395
• 摩尔折射率: 130.2746 cm^3
• 极化性: 52.726437 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.5
• LOG S: -6.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7