2-methoxy-N-[4-methyl-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 457958
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(cc(o1)C)CNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C16H20N4O4/c1-10-4-5-12(18-15(21)9-23-3)7-14(10)19-16(22)17-8-13-6-11(2)24-20-13/h4-7H,8-9H2,1-3H3,(H,18,21)(H2,17,19,22)
• InChIKey: NUMKCLYKFCMZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-methyl-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-methyl-3-({[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{4-methyl-3-[({[(5-methylisoxazol-3-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.897128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0481473
• LogD (pH = 7.4): 1.0481473
• Log P: 1.0481486
• 摩尔折射率: 91.5341 cm^3
• 极化性: 32.941055 Å^3
• 极化表面积: 105.49 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: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.41
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 6