1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 452136
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C15H15NO4/c1-9-11-4-2-3-5-12(11)20-13(9)8-16-7-10(15(18)19)6-14(16)17/h2-5,10H,6-8H2,1H3,(H,18,19)
• InChIKey: SWERUVGDWOETEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.600187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3894244
• LogD (pH = 7.4): -1.3865482
• Log P: 1.3397378
• 摩尔折射率: 71.6129 cm^3
• 极化性: 28.514841 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.24
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3