2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 347051
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C(C)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C22H30N2O4/c1-15(2)23(3)19(25)13-22(17-11-7-8-12-18(17)28-4)14-20(26)24(21(22)27)16-9-5-6-10-16/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3
• InChIKey: BSXIPPGQJWYUPV-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.198159
• LogD (pH = 7.4): 2.198159
• Log P: 2.198159
• 摩尔折射率: 106.2744 cm^3
• 极化性: 41.510128 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4