2-methyl-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide

• ChemBase编号: 858635
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NC(C(=O)N)(C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-10(2)9-20-12-8-6-5-7-11(12)13(18)17-15(3,4)14(16)19/h5-8H,1,9H2,2-4H3,(H2,16,19)(H,17,18)
• InChIKey: UXZCHGOZDWGXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide
• IUPAC传统名: 2-methyl-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.265524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5370728
• LogD (pH = 7.4): 1.5370728
• Log P: 1.5370728
• 摩尔折射率: 77.055 cm^3
• 极化性: 29.543999 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.63
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6