N-[2-(1-hydroxycyclopentyl)ethyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 715980
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: o1c(C(=O)NCCC2(O)CCCC2)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCCC1(O)CCCC1
• InChI: InChI=1S/C19H23NO4/c1-23-15-6-4-14(5-7-15)16-8-9-17(24-16)18(21)20-13-12-19(22)10-2-3-11-19/h4-9,22H,2-3,10-13H2,1H3,(H,20,21)
• InChIKey: SHNZUERCDHIUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.353905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1656923
• LogD (pH = 7.4): 2.1656923
• Log P: 2.1656923
• 摩尔折射率: 91.3614 cm^3
• 极化性: 36.278866 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.91
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6