2-(1H-indol-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 612153
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H19N3O2/c26-21(13-17-15-24-20-11-5-4-10-19(17)20)25-14-16-7-6-12-23-22(16)27-18-8-2-1-3-9-18/h1-12,15,24H,13-14H2,(H,25,26)
• InChIKey: VYYRUURLDXLNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.103421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7279694
• LogD (pH = 7.4): 3.728034
• Log P: 3.728035
• 摩尔折射率: 104.181 cm^3
• 极化性: 41.318645 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6