7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 739948
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H20FN3O/c1-13-10-18(17-9-8-15(23)11-20(17)24-13)22(27)26(3)12-21-14(2)16-6-4-5-7-19(16)25-21/h4-11,25H,12H2,1-3H3
• InChIKey: NHEPFORZBZAZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.75626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9584842
• LogD (pH = 7.4): 3.9596083
• Log P: 3.9596226
• 摩尔折射率: 104.2768 cm^3
• 极化性: 41.45739 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3