2-(3-acetyl-1H-indol-1-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 858400
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1cnccc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-3-18(20(25)22-12-15-7-6-10-21-11-15)23-13-17(14(2)24)16-8-4-5-9-19(16)23/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)
• InChIKey: SBIYHKSSGIAOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-(pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.96083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2735972
• LogD (pH = 7.4): 2.3451216
• Log P: 2.3461354
• 摩尔折射率: 96.7211 cm^3
• 极化性: 38.394825 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.36
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6