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

• ChemBase编号: 441947
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCC1=CCCCC1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C14H21N3O3/c1-16-11(13(19)17(2)14(16)20)8-12(18)15-9-10-6-4-3-5-7-10/h6,11H,3-5,7-9H2,1-2H3,(H,15,18)
• InChIKey: WODAFEXGLOKEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.1901655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12747493
• LogD (pH = 7.4): 0.12747489
• Log P: 0.12747496
• 摩尔折射率: 74.6057 cm^3
• 极化性: 28.493475 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.12
• LOG S: -2.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4