N-(3,3-dimethyl-2-oxobutyl)-4-methylnaphthalene-1-carboxamide

• ChemBase编号: 572280
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(c2c(c(cc1)C)cccc2)C(=O)NCC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CNC(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C18H21NO2/c1-12-9-10-15(14-8-6-5-7-13(12)14)17(21)19-11-16(20)18(2,3)4/h5-10H,11H2,1-4H3,(H,19,21)
• InChIKey: RMUWXHXRUDKUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-2-oxobutyl)-4-methylnaphthalene-1-carboxamide
• IUPAC传统名: N-(3,3-dimethyl-2-oxobutyl)-4-methylnaphthalene-1-carboxamide
• 别名: N-(3,3-dimethyl-2-oxobutyl)-4-methyl-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.609296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1576056
• LogD (pH = 7.4): 4.1576056
• Log P: 4.1576056
• 摩尔折射率: 84.8626 cm^3
• 极化性: 33.583748 Å^3
• 极化表面积: 46.17 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: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.29
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4