3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225034
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(cc2c(c1)OCO2)C(=O)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1cc2OCOc2cc1C(=O)C
• InChI: InChI=1S/C16H17NO6/c1-7(18)8-4-10-11(23-6-22-10)5-9(8)17-14(19)12-13(15(20)21)16(12,2)3/h4-5,12-13H,6H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: WHRMSMCHROEEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164280944
• PubChem CID: 52994440

理论计算性质

• Acid pKa: 3.4466448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41146213
• LogD (pH = 7.4): -1.7592028
• Log P: 1.6314441
• 摩尔折射率: 79.7535 cm^3
• 极化性: 30.528734 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds