2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide

• ChemBase编号: 380166
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1ncccc1C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C22H25N3O2/c1-4-20(22(27)24-13-11-19-15(2)8-7-12-23-19)25-14-18(16(3)26)17-9-5-6-10-21(17)25/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,24,27)
• InChIKey: UDPLHKBVLQDMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.18524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0468647
• LogD (pH = 7.4): 3.1760929
• Log P: 3.1780415
• 摩尔折射率: 105.9395 cm^3
• 极化性: 42.00907 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.13
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7