4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase编号: 717761
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2n(ccn2)C)C(C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)15(16-19-8-9-22(16)3)21-17(25)12-4-6-13(7-5-12)23-10-14(24)20-18(23)26/h4-9,11,15H,10H2,1-3H3,(H,21,25)(H,20,24,26)
• InChIKey: YQPJRUJKVARBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3580112
• LogD (pH = 7.4): 0.84076375
• Log P: 0.8648355
• 摩尔折射率: 94.9761 cm^3
• 极化性: 35.94637 Å^3
• 极化表面积: 96.33 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: 0.27
• LOG S: -3.33
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5