N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 788912
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H20N2O3/c1-10-3-4-12-11(2)14(21-13(12)7-10)15(19)18-9-16(20)5-6-17-8-16/h3-4,7,17,20H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: RGXNKJYWUVPUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96666
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2623365
• LogD (pH = 7.4): -1.8553852
• Log P: 0.97099465
• 摩尔折射率: 80.307 cm^3
• 极化性: 31.695742 Å^3
• 极化表面积: 74.5 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: 3
• Log P: 1.62
• LOG S: -2.69
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3