2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 528065
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCc1ncccc1C)c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCCc1ncccc1C
• InChI: InChI=1S/C20H23N3O2/c1-12-9-14(3)19-15(20(25)23-17(19)10-12)11-18(24)22-8-6-16-13(2)5-4-7-21-16/h4-5,7,9-10,15H,6,8,11H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MNEXFIUKEWMBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.858056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3904693
• LogD (pH = 7.4): 2.5196962
• Log P: 2.5216463
• 摩尔折射率: 98.9012 cm^3
• 极化性: 37.037273 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.03
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5