N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 636141
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H20N2O6/c1-18(2)16(22)20(17(23)26-18)9-15(21)19(12-4-5-12)8-11-3-6-13-14(7-11)25-10-24-13/h3,6-7,12H,4-5,8-10H2,1-2H3
• InChIKey: BHJDEWQQZRNIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.011244
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4358103
• LogD (pH = 7.4): 1.4358103
• Log P: 1.4358103
• 摩尔折射率: 88.4911 cm^3
• 极化性: 34.897205 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5