N-methyl-3-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]butanamide

• ChemBase编号: 539256
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc2c(c1)cc(o2)C)C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(7-15(19)17-3)18(4)16(20)12-5-6-14-13(9-12)8-11(2)21-14/h5-6,8-10H,7H2,1-4H3,(H,17,19)
• InChIKey: SHVKUPASDBPADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]butanamide
• 别名: N,2-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.445752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1782273
• LogD (pH = 7.4): 1.1782274
• Log P: 1.1782275
• 摩尔折射率: 80.8423 cm^3
• 极化性: 31.55637 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.94
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4