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

• ChemBase编号: 734389
• 分子式: C19H15N5O4
• 平均质量: 377.3535
• 单一同位素质量: 377.11240399
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2oc(nn2)c2ccccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H15N5O4/c25-15-11-24(19(27)21-15)14-8-6-12(7-9-14)17(26)20-10-16-22-23-18(28-16)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,26)(H,21,25,27)
• InChIKey: XJNFFNQPZCNQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30946282
• LogD (pH = 7.4): 0.300384
• Log P: 0.30957994
• 摩尔折射率: 109.6623 cm^3
• 极化性: 37.247223 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.27
• LOG S: -3.03
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5