2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 834515
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc(no1)c1cnccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18N6O4/c1-20(13(23)7-11-15(24)22(3)16(25)21(11)2)9-12-18-14(19-26-12)10-5-4-6-17-8-10/h4-6,8,11H,7,9H2,1-3H3
• InChIKey: CRSAUVMXLMDYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.176656
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.42003873
• LogD (pH = 7.4): -0.4143362
• Log P: -0.41426283
• 摩尔折射率: 100.7943 cm^3
• 极化性: 34.424484 Å^3
• 极化表面积: 112.74 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: 7
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.13
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5