3-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 412143
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1C(=O)CNC1=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O4/c22-14-10-19(9-13-4-2-1-3-5-13)6-7-20(11-14)16(24)12-21-15(23)8-18-17(21)25/h1-5,14,22H,6-12H2,(H,18,25)
• InChIKey: JOLCNIFMPWHBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.0908165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3254302
• LogD (pH = 7.4): -1.6270461
• Log P: -1.1668938
• 摩尔折射率: 90.2682 cm^3
• 极化性: 34.96073 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.36
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4