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

• ChemBase编号: 759305
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H26N4O3/c24-17-14-20-19(26)23(17)15-18(25)22-11-5-10-21(12-13-22)9-4-8-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,20,26)
• InChIKey: MWCTXUQDQFNSDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.181179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6617074
• LogD (pH = 7.4): -0.92048717
• Log P: 0.25663072
• 摩尔折射率: 98.5271 cm^3
• 极化性: 37.906643 Å^3
• 极化表面积: 72.96 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: 1.15
• LOG S: -2.8
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6