N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 539749
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C20H20N2O3/c1-12(2)11-25-16-10-5-4-8-14(16)19(23)22-18-17-13(3)7-6-9-15(17)21-20(18)24/h4-10,18H,1,11H2,2-3H3,(H,21,24)(H,22,23)
• InChIKey: BIHLBPAIPWWBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 12.649138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2533922
• LogD (pH = 7.4): 3.2533898
• Log P: 3.2533922
• 摩尔折射率: 97.644 cm^3
• 极化性: 36.465652 Å^3
• 极化表面积: 67.43 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: 3.39
• LOG S: -4.55
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5