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

• ChemBase编号: 694086
• 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)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C21H26N2O2/c1-14-7-6-10-22-19(14)17-9-5-8-15-11-16(25-20(15)17)13-23-18(24)12-21(2,3)4/h5-10,16H,11-13H2,1-4H3,(H,23,24)
• InChIKey: UOWCOCREWFMBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.727866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.979683
• LogD (pH = 7.4): 3.9978514
• Log P: 3.9980884
• 摩尔折射率: 98.7947 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: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.9
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5