2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 421707
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(=C)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)CC(=C)C
• InChI: InChI=1S/C24H32N2O4/c1-5-25(16-17(2)3)21(27)14-24(18-9-8-12-20(13-18)30-4)15-22(28)26(23(24)29)19-10-6-7-11-19/h8-9,12-13,19H,2,5-7,10-11,14-16H2,1,3-4H3
• InChIKey: QSYZIFNMUBKMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.575104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7561948
• LogD (pH = 7.4): 2.756195
• Log P: 2.756195
• 摩尔折射率: 115.3003 cm^3
• 极化性: 44.943897 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.24
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6