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

• ChemBase编号: 369054
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: n1c(noc1CN(C(=O)CCC1C(=O)NC(=O)N1)C)c1ncccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H16N6O4/c1-21(12(22)6-5-10-14(23)19-15(24)17-10)8-11-18-13(20-25-11)9-4-2-3-7-16-9/h2-4,7,10H,5-6,8H2,1H3,(H2,17,19,23,24)
• InChIKey: FNSQEFNEYBAXER-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-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.633784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22405559
• LogD (pH = 7.4): -0.22652982
• Log P: -0.2240239
• 摩尔折射率: 95.3839 cm^3
• 极化性: 32.60817 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.83
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6