N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 695797
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCC(c1ccncc1)O
• InChI: InChI=1S/C18H18N2O3/c1-11-3-4-14-12(2)17(23-16(14)9-11)18(22)20-10-15(21)13-5-7-19-8-6-13/h3-9,15,21H,10H2,1-2H3,(H,20,22)
• InChIKey: LKHGRSFNXASVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-hydroxy-2-(4-pyridinyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9272997
• LogD (pH = 7.4): 2.0284934
• Log P: 2.0299952
• 摩尔折射率: 87.2523 cm^3
• 极化性: 34.062855 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.14
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4