1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 393869
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCN(CCC2)C)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C16H20N4O3/c1-18-7-2-8-19(10-9-18)15(22)12-3-5-13(6-4-12)20-11-14(21)17-16(20)23/h3-6H,2,7-11H2,1H3,(H,17,21,23)
• InChIKey: QBONGWLDABYPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.090909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.696843
• LogD (pH = 7.4): -0.9628466
• Log P: -0.6361991
• 摩尔折射率: 85.5077 cm^3
• 极化性: 32.248943 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.06
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2