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

• ChemBase编号: 681291
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)Cn1c(=O)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H21N3O2/c1-3-16-13(2)15-10-14(7-8-17(15)21-16)11-20-18(23)12-22-9-5-4-6-19(22)24/h4-10,21H,3,11-12H2,1-2H3,(H,20,23)
• InChIKey: ATWDJAWIZLRTRG-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-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.496344
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.193995
• LogD (pH = 7.4): 2.193995
• Log P: 2.193995
• 摩尔折射率: 96.1595 cm^3
• 极化性: 36.83913 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.97
• LOG S: -3.24
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5