N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)pentanamide

• ChemBase编号: 380764
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCC(N1CCOCC1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCC(N1CCOCC1)C)F
• InChI: InChI=1S/C21H30FN3O2/c1-4-19-15(3)18-12-17(22)11-16(21(18)24-19)13-23-20(26)6-5-14(2)25-7-9-27-10-8-25/h11-12,14,24H,4-10,13H2,1-3H3,(H,23,26)
• InChIKey: GLKVUZGDWPXUAS-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]-4-(morpholin-4-yl)pentanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)pentanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-morpholin-4-ylpentanamide

理论计算性质

JChem

• Acid pKa: 15.28613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93420035
• LogD (pH = 7.4): 2.6046596
• Log P: 3.010077
• 摩尔折射率: 106.3697 cm^3
• 极化性: 41.65561 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7