N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 354847
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1occc1)CC#C)c1c(OC)cccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C22H22N2O5/c1-4-11-24(15-16-8-7-12-29-16)20(26)14-22(13-19(25)23(2)21(22)27)17-9-5-6-10-18(17)28-3/h1,5-10,12H,11,13-15H2,2-3H3
• InChIKey: CVLUBNPOFSWOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-(2-furylmethyl)-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.552485
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.082877
• LogD (pH = 7.4): 1.082877
• Log P: 1.082877
• 摩尔折射率: 105.2775 cm^3
• 极化性: 40.262684 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.43
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7