2-methyl-N-[2-(pyridin-3-yl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 619480
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c12cc(oc1ccc(C(=O)NCCc1cnccc1)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H16N2O2/c1-12-9-15-10-14(4-5-16(15)21-12)17(20)19-8-6-13-3-2-7-18-11-13/h2-5,7,9-11H,6,8H2,1H3,(H,19,20)
• InChIKey: YLMXNYALCUCJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1108172
• LogD (pH = 7.4): 2.2004032
• Log P: 2.2017088
• 摩尔折射率: 81.2346 cm^3
• 极化性: 31.684904 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: 2.29
• LOG S: -1.9
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4