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

• ChemBase编号: 621481
• 分子式: C18H14N6O4
• 平均质量: 378.34156
• 单一同位素质量: 378.10765296
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc(no2)c2cnccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H14N6O4/c25-14-10-24(18(27)21-14)13-5-3-11(4-6-13)17(26)20-9-15-22-16(23-28-15)12-2-1-7-19-8-12/h1-8H,9-10H2,(H,20,26)(H,21,25,27)
• InChIKey: VZCPNFXXOXWWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4401598
• LogD (pH = 7.4): 0.43675774
• Log P: 0.4460532
• 摩尔折射率: 107.5054 cm^3
• 极化性: 36.394997 Å^3
• 极化表面积: 130.32 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: 2
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5