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

• ChemBase编号: 344581
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-19-5-4-6-22(13-19)27-23(15-21-7-8-24(32-3)16-25(21)28-27)17-29(10-11-31-2)26(30)14-20-9-12-33-18-20/h4-9,12-13,15-16,18H,10-11,14,17H2,1-3H3
• InChIKey: QWFVEKHWBUEJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.244534
• LogD (pH = 7.4): 5.2556796
• Log P: 5.2558236
• 摩尔折射率: 131.933 cm^3
• 极化性: 53.394382 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.02
• LOG S: -5.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7