3-[1-(4-hydroxy-3-methoxyphenyl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 837196
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc(c(c1)OC)O)C)C
• InChI: InChI=1S/C14H20N2O4/c1-9(7-13(18)15-2)16(3)14(19)10-5-6-11(17)12(8-10)20-4/h5-6,8-9,17H,7H2,1-4H3,(H,15,18)
• InChIKey: AVXFQJKHGGDGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-hydroxy-3-methoxyphenyl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(4-hydroxy-3-methoxyphenyl)-N-methylformamido]-N-methylbutanamide
• 别名: 4-hydroxy-3-methoxy-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.946272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35815176
• LogD (pH = 7.4): 0.34622183
• Log P: 0.35830617
• 摩尔折射率: 75.2956 cm^3
• 极化性: 28.586937 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.39
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5