N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-4-fluoro-N-(2-methoxyethyl)benzamide

• ChemBase编号: 582322
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1ccc(cc1)F)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)F)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C22H23ClFN3O2/c1-26(2)21-17(12-16-4-7-18(23)13-20(16)25-21)14-27(10-11-29-3)22(28)15-5-8-19(24)9-6-15/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: PJYZVQSKMAEBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-4-fluoro-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-4-fluoro-N-(2-methoxyethyl)benzamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-4-fluoro-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4941998
• LogD (pH = 7.4): 4.5548067
• Log P: 4.5556383
• 摩尔折射率: 114.2705 cm^3
• 极化性: 43.75942 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5