3-fluoro-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 864796
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(c(CN(C(=O)c2cc(F)ccc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)F)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C25H28FN3O2/c1-18-8-9-23-20(14-18)15-21(24(27-23)28-10-3-4-11-28)17-29(12-13-31-2)25(30)19-6-5-7-22(26)16-19/h5-9,14-16H,3-4,10-13,17H2,1-2H3
• InChIKey: HAOYKXGZWVXWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}benzamide
• 别名: 3-fluoro-N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5020785
• LogD (pH = 7.4): 4.863422
• Log P: 4.870813
• 摩尔折射率: 122.0479 cm^3
• 极化性: 46.604073 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: 5.31
• LOG S: -5.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6