3,5-dimethyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 478808
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H18N2O2/c1-12-3-4-16-15(11-12)13(2)17(22-16)18(21)20-10-7-14-5-8-19-9-6-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,21)
• InChIKey: OYNNSQPVQMUCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(pyridin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(4-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8326964
• LogD (pH = 7.4): 2.9472551
• Log P: 2.9489913
• 摩尔折射率: 86.0448 cm^3
• 极化性: 33.45914 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.06
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4