(2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 670319
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)F
• InChI: InChI=1S/C20H24FN5O2/c1-4-17-11(2)16-6-14(21)5-13(19(16)26-17)8-23-20(28)18(25-12(3)27)7-15-9-22-10-24-15/h5-6,9-10,18,26H,4,7-8H2,1-3H3,(H,22,24)(H,23,28)(H,25,27)/t18-/m0/s1
• InChIKey: XYZIVAVRGACHPF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• 别名: (2S)-2-(acetylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.969965
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.64368457
• LogD (pH = 7.4): 1.3757077
• Log P: 1.4259907
• 摩尔折射率: 104.2864 cm^3
• 极化性: 40.43352 Å^3
• 极化表面积: 102.67 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: 4
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 7