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

• ChemBase编号: 689966
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C13H19N3O3/c1-9(10-5-3-2-4-6-10)15-11(17)8-16-12(18)7-14-13(16)19/h5,9H,2-4,6-8H2,1H3,(H,14,19)(H,15,17)
• InChIKey: GQIGJVMJFPEWCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12859517
• LogD (pH = 7.4): -0.12860115
• Log P: -0.1285951
• 摩尔折射率: 69.6831 cm^3
• 极化性: 26.663288 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.54
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4