4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide

• ChemBase编号: 652853
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O3/c1-19(2,3)15(10-23-9-8-20-12-23)21-17(26)13-4-6-14(7-5-13)24-11-16(25)22-18(24)27/h4-9,12,15H,10-11H2,1-3H3,(H,21,26)(H,22,25,27)
• InChIKey: HRFBJFRYCLGPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.066733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5631643
• LogD (pH = 7.4): 1.0184567
• Log P: 1.0947285
• 摩尔折射率: 99.4485 cm^3
• 极化性: 37.858875 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.7
• LOG S: -2.49
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6