N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 495555
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCC1=CCCCC1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O3/c1-17-12(14(20)18(2)15(17)21)10-13(19)16-9-8-11-6-4-3-5-7-11/h6,12H,3-5,7-10H2,1-2H3,(H,16,19)
• InChIKey: RYJJEJIRKZIUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.93

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.203649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41613615
• LogD (pH = 7.4): 0.41613612
• Log P: 0.41613618
• 摩尔折射率: 79.3607 cm^3
• 极化性: 30.325369 Å^3
• 极化表面积: 69.72 Å^2