4-(2,4-dioxoimidazolidin-1-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]benzamide

• ChemBase编号: 326985
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2c(C)cccc2)c2ccncc2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C23H20N4O3/c1-15-4-2-3-5-19(15)21(16-10-12-24-13-11-16)26-22(29)17-6-8-18(9-7-17)27-14-20(28)25-23(27)30/h2-13,21H,14H2,1H3,(H,26,29)(H,25,28,30)
• InChIKey: QWTZPELLUASHMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2037964
• LogD (pH = 7.4): 2.2994342
• Log P: 2.3101926
• 摩尔折射率: 111.4752 cm^3
• 极化性: 42.252003 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.82
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5