1,3-dimethyl-5-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 715041
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)c1ccncc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C13H13N5O3/c1-17-9(12(19)18(2)13(17)20)7-10-15-11(16-21-10)8-3-5-14-6-4-8/h3-6,9H,7H2,1-2H3
• InChIKey: NCPVYWZMRLPGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 13.525529
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38174102
• LogD (pH = 7.4): 0.3822894
• Log P: 0.3822967
• 摩尔折射率: 83.0941 cm^3
• 极化性: 27.651299 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.16
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3