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

• ChemBase编号: 367943
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(=O)N(CC(=O)N(Cc2noc(c2)c2ccccc2)C)CCN1C
• Canonical SMILES: CN(C(=O)CN1CCN(C1=O)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-19-8-9-21(17(19)23)12-16(22)20(2)11-14-10-15(24-18-14)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: NSMXHNXUJDEVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.39823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21545465
• LogD (pH = 7.4): 0.21545517
• Log P: 0.21545517
• 摩尔折射率: 89.0067 cm^3
• 极化性: 34.826008 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.96
• LOG S: -2.41
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5