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

• ChemBase编号: 635208
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC(NC(=O)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC(NC(=O)C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-6-17-13(4)16-8-11(2)7-15(19(16)22-17)10-20-18(24)9-12(3)21-14(5)23/h7-8,12,22H,6,9-10H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: BVGZBWUVNAOFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.551428
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3138537
• LogD (pH = 7.4): 2.313854
• Log P: 2.313854
• 摩尔折射率: 96.7395 cm^3
• 极化性: 37.970715 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6