2-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase编号: 535330
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C(CC)C)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1)C
• InChI: InChI=1S/C20H24N2O2/c1-4-14(3)20(23)22-12-16-11-15-9-13(2)10-17(19(15)24-16)18-7-5-6-8-21-18/h5-10,14,16H,4,11-12H2,1-3H3,(H,22,23)
• InChIKey: ZXZRTIGWPMMUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC传统名: 2-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: 2-methyl-N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.639828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9479523
• LogD (pH = 7.4): 3.9539316
• Log P: 3.9540083
• 摩尔折射率: 94.3455 cm^3
• 极化性: 38.057373 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 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: -4.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4