N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 532018
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1cc3c(OCO3)cc1)cc(cc2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O4/c1-11-2-4-15-13(6-11)14(19(23)21-15)8-18(22)20-9-12-3-5-16-17(7-12)25-10-24-16/h2-7,14H,8-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: HJBKKHFGEXIZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.889279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0172248
• LogD (pH = 7.4): 2.0172234
• Log P: 2.0172248
• 摩尔折射率: 92.5654 cm^3
• 极化性: 35.04617 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.28
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4