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

• ChemBase编号: 841801
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1ccccc1)CCC1=CCCCC1)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)CCC1=CCCCC1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C22H29N3O3/c1-23-19(21(27)24(2)22(23)28)15-20(26)25(16-18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h4,7-9,11-12,19H,3,5-6,10,13-16H2,1-2H3
• InChIKey: HKYJDRNNIMIBSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176816
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3642852
• LogD (pH = 7.4): 2.3642852
• Log P: 2.3642855
• 摩尔折射率: 108.87 cm^3
• 极化性: 41.720856 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7