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

• ChemBase编号: 425919
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1cnccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C20H22N2O2/c1-3-5-15-7-8-18-17(12-15)14(2)19(24-18)20(23)22-11-9-16-6-4-10-21-13-16/h4,6-8,10,12-13H,3,5,9,11H2,1-2H3,(H,22,23)
• InChIKey: LBUZSXNNRDNOBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7472374
• LogD (pH = 7.4): 3.8368232
• Log P: 3.8381288
• 摩尔折射率: 95.2468 cm^3
• 极化性: 37.148182 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.82
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4