4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase编号: 820587
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2nc3c(nc2)cccc3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H17N5O3/c1-24(11-14-10-21-16-4-2-3-5-17(16)22-14)19(27)13-6-8-15(9-7-13)25-12-18(26)23-20(25)28/h2-10H,11-12H2,1H3,(H,23,26,28)
• InChIKey: XJTZAXGKJSWVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-(2-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8610383
• LogD (pH = 7.4): 0.8519877
• Log P: 0.86118406
• 摩尔折射率: 100.075 cm^3
• 极化性: 39.365112 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.97
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4