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

• ChemBase编号: 642746
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)CCC1NC(=O)NC1=O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H16N6O4/c1-21(12(22)3-2-10-14(23)19-15(24)17-10)8-11-18-13(20-25-11)9-4-6-16-7-5-9/h4-7,10H,2-3,8H2,1H3,(H2,17,19,23,24)
• InChIKey: KHDKPQFUDBXJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.61113703
• 摩尔折射率: 95.7559 cm^3
• 极化性: 32.599102 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.633846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6117177
• LogD (pH = 7.4): -0.6136495

Provided by Chembridge

• Log P: -1.16
• LOG S: -2.03
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2