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

• ChemBase编号: 364322
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC=C)CC=C)c1c(OC)cccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC)CC=C
• InChI: InChI=1S/C24H30N2O4/c1-4-14-25(15-5-2)21(27)16-24(19-12-8-9-13-20(19)30-3)17-22(28)26(23(24)29)18-10-6-7-11-18/h4-5,8-9,12-13,18H,1-2,6-7,10-11,14-17H2,3H3
• InChIKey: XLFVAKRQYTULQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8872755
• LogD (pH = 7.4): 2.8872757
• Log P: 2.8872757
• 摩尔折射率: 115.4324 cm^3
• 极化性: 44.701233 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.59
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8