N-[2-(1-hydroxycyclopentyl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 496711
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C19H25NO4/c1-13-15-7-6-14(23-3)12-16(15)24-17(13)18(21)20(2)11-10-19(22)8-4-5-9-19/h6-7,12,22H,4-5,8-11H2,1-3H3
• InChIKey: QPDHKGBICJQGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.740857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3544412
• LogD (pH = 7.4): 2.3544412
• Log P: 2.3544412
• 摩尔折射率: 92.6133 cm^3
• 极化性: 36.4477 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5