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

• ChemBase编号: 562057
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CC(C)(C)C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C21H26N2O2/c1-14-9-15-11-16(13-23-19(24)12-21(2,3)4)25-20(15)17(10-14)18-7-5-6-8-22-18/h5-10,16H,11-13H2,1-4H3,(H,23,24)
• InChIKey: OLUZNQOUFFRULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7246065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9920323
• LogD (pH = 7.4): 3.9980116
• Log P: 3.9980884
• 摩尔折射率: 98.7947 cm^3
• 极化性: 39.903156 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: 4.23
• LOG S: -5.8
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5