1,3-dimethyl-5-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 795186
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(c2nc(no2)C(C)C)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H25N5O4/c1-10(2)14-18-15(26-19-14)11-5-7-22(8-6-11)13(23)9-12-16(24)21(4)17(25)20(12)3/h10-12H,5-9H2,1-4H3
• InChIKey: YFTQITOUCNNJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.185251
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69561785
• LogD (pH = 7.4): 0.6956179
• Log P: 0.695618
• 摩尔折射率: 93.6632 cm^3
• 极化性: 35.298534 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.4
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4