5-ethyl-5-{1-[3-(2-oxoazepan-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 371513
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCN2C(=O)CCCCC2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H30N4O4/c1-2-19(17(26)20-18(27)21-19)14-7-11-23(12-8-14)16(25)9-13-22-10-5-3-4-6-15(22)24/h14H,2-13H2,1H3,(H2,20,21,26,27)
• InChIKey: YTRQEMWISZFXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[3-(2-oxoazepan-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[3-(2-oxoazepan-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[3-(2-oxoazepan-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.17923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09713803
• LogD (pH = 7.4): -0.09784203
• Log P: -0.09712883
• 摩尔折射率: 99.0659 cm^3
• 极化性: 38.45588 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5