2,2-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 315555
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12c(OC(C2)CNC(=O)C(C)(C)C)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24N2O2/c1-13-5-7-17(21-11-13)14-6-8-18-15(9-14)10-16(24-18)12-22-19(23)20(2,3)4/h5-9,11,16H,10,12H2,1-4H3,(H,22,23)
• InChIKey: SFCWSXQGJNZPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2,2-dimethyl-N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.442658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.967639
• LogD (pH = 7.4): 4.0640626
• Log P: 4.065454
• 摩尔折射率: 94.2455 cm^3
• 极化性: 38.050716 Å^3
• 极化表面积: 51.22 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: 3.61
• LOG S: -5.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4