4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 547376
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2ccncc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1ccncc1)C
• InChI: InChI=1S/C20H22N4O3/c1-14(2)11-23(12-15-7-9-21-10-8-15)19(26)16-3-5-17(6-4-16)24-13-18(25)22-20(24)27/h3-10,14H,11-13H2,1-2H3,(H,22,25,27)
• InChIKey: XOBPGRNVGJWYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-isobutyl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3707925
• LogD (pH = 7.4): 1.4696949
• Log P: 1.4805104
• 摩尔折射率: 100.7921 cm^3
• 极化性: 38.277023 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.02
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6