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

• ChemBase编号: 721935
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C20H24N2O2/c1-4-13(2)20(23)22-12-16-11-15-8-5-9-17(19(15)24-16)18-14(3)7-6-10-21-18/h5-10,13,16H,4,11-12H2,1-3H3,(H,22,23)
• InChIKey: XKBYFUJUYSCZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.64322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.935603
• LogD (pH = 7.4): 3.9537714
• Log P: 3.9540083
• 摩尔折射率: 94.3455 cm^3
• 极化性: 38.057808 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: 3.44
• LOG S: -4.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4