2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 699573
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(cc(o1)CN(C(=O)CNC(=O)N(C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CNC(=O)N(C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-19(2)16(22)17-10-15(21)20(3)11-13-9-14(18-23-13)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,17,22)
• InChIKey: QXOTXUOBQAEAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-methyl-N~1~-[(3-phenyl-5-isoxazolyl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.516458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4676821
• LogD (pH = 7.4): 0.46768245
• Log P: 0.46768248
• 摩尔折射率: 86.2292 cm^3
• 极化性: 33.708057 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.31
• LOG S: -3.08
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5