5-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 722980
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c25-18(10-9-17-19(26)22-20(27)21-17)24-13-5-12-23(14-15-24)11-4-8-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H2,21,22,26,27)
• InChIKey: MLNHEWKRWAPGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.674627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1674232
• LogD (pH = 7.4): -0.433965
• Log P: 0.5430609
• 摩尔折射率: 102.8301 cm^3
• 极化性: 39.743637 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7