3-({[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 823349
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: c1(nc(no1)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C(=O)N
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C15H16N6O4/c1-8-2-3-9(6-10(8)21-5-4-17-15(21)24)13(23)18-7-11-19-14(12(16)22)25-20-11/h2-3,6H,4-5,7H2,1H3,(H2,16,22)(H,17,24)(H,18,23)
• InChIKey: HRPWKYLECGYVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3626511
• LogD (pH = 7.4): -0.36270136
• Log P: -0.36265036
• 摩尔折射率: 87.9526 cm^3
• 极化性: 31.661436 Å^3
• 极化表面积: 143.45 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: 6
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.73
• 极化表面积: 143.45 Å^2
• 可自由旋转的化学键: 5