3-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 725820
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C22H26N2O2/c1-5-7-17-9-10-20-18(13-17)16(4)21(26-20)22(25)24-15(3)12-19-14(2)8-6-11-23-19/h6,8-11,13,15H,5,7,12H2,1-4H3,(H,24,25)
• InChIKey: KJSVVJUCAAXQDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.185397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6686664
• LogD (pH = 7.4): 4.796033
• Log P: 4.7979484
• 摩尔折射率: 104.129 cm^3
• 极化性: 40.76054 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: 4.5
• LOG S: -6.42
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4