N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 821025
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(no1)C1CCCCC1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H23N5O4/c1-20-11(15(23)21(2)16(20)24)8-12(22)17-9-13-18-14(19-25-13)10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3,(H,17,22)
• InChIKey: KVXMHSWZOISLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.575053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7164925
• LogD (pH = 7.4): 0.7164899
• Log P: 0.71649253
• 摩尔折射率: 88.47 cm^3
• 极化性: 33.475018 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.34
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5