N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 317921
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCn1c(=O)cccc1C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1c(C)cccc1=O)F
• InChI: InChI=1S/C21H24FN3O2/c1-4-18-14(3)17-11-16(22)10-15(21(17)24-18)12-23-19(26)8-9-25-13(2)6-5-7-20(25)27/h5-7,10-11,24H,4,8-9,12H2,1-3H3,(H,23,26)
• InChIKey: JGZDBKJBUBHKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.137817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7757823
• LogD (pH = 7.4): 2.7757823
• Log P: 2.7757823
• 摩尔折射率: 106.8944 cm^3
• 极化性: 40.1632 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 6