(2R)-2-acetamido-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 680209
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@H](NC(=O)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@H](NC(=O)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-6-16-11(3)15-8-10(2)7-14(17(15)21-16)9-19-18(23)12(4)20-13(5)22/h7-8,12,21H,6,9H2,1-5H3,(H,19,23)(H,20,22)/t12-/m1/s1
• InChIKey: OWCMMUQEGZYZEO-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: (2R)-2-acetamido-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: (2R)-2-(acetylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.159287
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2290304
• LogD (pH = 7.4): 2.2290297
• Log P: 2.2290304
• 摩尔折射率: 92.1152 cm^3
• 极化性: 36.126583 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5