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

• ChemBase编号: 744046
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)CC
• InChI: InChI=1S/C21H26N2O2/c1-4-15(5-2)21(24)23-13-17-12-16-9-6-10-18(20(16)25-17)19-14(3)8-7-11-22-19/h6-11,15,17H,4-5,12-13H2,1-3H3,(H,23,24)
• InChIKey: JMDXLSWDQTVDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.380172
• LogD (pH = 7.4): 4.39834
• Log P: 4.398577
• 摩尔折射率: 98.9465 cm^3
• 极化性: 39.903595 Å^3
• 极化表面积: 51.22 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: 3.97
• LOG S: -5.55
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4