2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 573352
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(NC(=O)CNC(CO)C)c(ccc(c1)C)OC
• Canonical SMILES: OCC(NCC(=O)Nc1cc(C)ccc1OC)C
• InChI: InChI=1S/C13H20N2O3/c1-9-4-5-12(18-3)11(6-9)15-13(17)7-14-10(2)8-16/h4-6,10,14,16H,7-8H2,1-3H3,(H,15,17)
• InChIKey: BIRKJZMJPPTJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-[(2-hydroxy-1-methylethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.020978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.652101
• LogD (pH = 7.4): 0.081613414
• Log P: 0.80162984
• 摩尔折射率: 71.2708 cm^3
• 极化性: 27.167234 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6