N-cyclohexyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 738777
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N(Cc1cscc1)C1CCCCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C19H27N3O3S/c1-2-20-9-10-21(19(25)18(20)24)13-17(23)22(12-15-8-11-26-14-15)16-6-4-3-5-7-16/h8,11,14,16H,2-7,9-10,12-13H2,1H3
• InChIKey: LMQOFYSAUZUPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.377209
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.624929
• LogD (pH = 7.4): 1.624929
• Log P: 1.624929
• 摩尔折射率: 100.8822 cm^3
• 极化性: 38.81788 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6