5-ethyl-5-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 618711
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CC)CC2)c(onc1CC)C
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C17H24N4O4/c1-4-12-13(10(3)25-20-12)14(22)21-8-6-11(7-9-21)17(5-2)15(23)18-16(24)19-17/h11H,4-9H2,1-3H3,(H2,18,19,23,24)
• InChIKey: GFTNHWOALBBAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.128881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6814954
• LogD (pH = 7.4): 0.6807116
• Log P: 0.6815125
• 摩尔折射率: 91.0496 cm^3
• 极化性: 34.024864 Å^3
• 极化表面积: 104.54 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: -0.02
• LOG S: -3.03
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4