N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(phenylformamido)acetamide

• ChemBase编号: 534644
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CNC(=O)c1ccccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-3-18-14(2)17-11-15(9-10-19(17)24-18)12-22-20(25)13-23-21(26)16-7-5-4-6-8-16/h4-11,24H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NWXKGAGBVQTZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(phenylformamido)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(phenylformamido)acetamide
• 别名: N-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}-2-oxoethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.822332
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.001019
• LogD (pH = 7.4): 3.0010192
• Log P: 3.0010192
• 摩尔折射率: 103.2506 cm^3
• 极化性: 40.065853 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: 3.31
• LOG S: -4.58
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6