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

• ChemBase编号: 421971
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc3c(OCO3)cc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N2O4/c1-21(10-12-6-7-16-17(8-12)25-11-24-16)18(22)9-15-13-4-2-3-5-14(13)19(23)20-15/h2-8,15H,9-11H2,1H3,(H,20,23)
• InChIKey: MFWQSPMULWPNLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5616686
• LogD (pH = 7.4): 1.5616686
• Log P: 1.5616688
• 摩尔折射率: 91.037 cm^3
• 极化性: 34.91942 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.68
• LOG S: -2.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4