N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 831641
• 分子式: C10H15N5O3
• 平均质量: 253.2578
• 单一同位素质量: 253.11748937
• SMILES: C1(=O)N(CC(=O)N(Cc2nnc(o2)C)C)CCN1
• Canonical SMILES: CN(C(=O)CN1CCNC1=O)Cc1nnc(o1)C
• InChI: InChI=1S/C10H15N5O3/c1-7-12-13-8(18-7)5-14(2)9(16)6-15-4-3-11-10(15)17/h3-6H2,1-2H3,(H,11,17)
• InChIKey: KEJYZWXRMVYWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxoimidazolidin-1-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.891893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8437939
• LogD (pH = 7.4): -2.843795
• Log P: -2.8437939
• 摩尔折射率: 62.8698 cm^3
• 极化性: 23.116592 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.44
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4