N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 723148
• 分子式: C26H25FN2O2S
• 平均质量: 448.5523032
• 单一同位素质量: 448.16207727
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCOC)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)Cc1ccsc1)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C26H25FN2O2S/c1-18-3-5-20(6-4-18)26-22(14-21-7-8-23(27)15-24(21)28-26)16-29(10-11-31-2)25(30)13-19-9-12-32-17-19/h3-9,12,14-15,17H,10-11,13,16H2,1-2H3
• InChIKey: NUOCECVQMMTWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-fluoro-2-(4-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): 5.5545835
• LogD (pH = 7.4): 5.5561767
• Log P: 5.5561967
• 摩尔折射率: 125.6862 cm^3
• 极化性: 50.49978 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: 4.93
• LOG S: -5.63
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7