1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 567170
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C19H24N4O4/c1-2-15-11-21(18(26)13-22-12-16(24)20-19(22)27)9-8-17(25)23(15)10-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,24,27)
• InChIKey: DFTNJUSJBAGFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26073322
• LogD (pH = 7.4): -0.263293
• Log P: -0.26070043
• 摩尔折射率: 97.629 cm^3
• 极化性: 37.707493 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 0.51
• LOG S: -2.35
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5