2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 817858
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N(CC1OCCC1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C25H34N2O5/c1-3-26(17-21-9-6-14-32-21)22(28)15-25(18-10-12-20(31-2)13-11-18)16-23(29)27(24(25)30)19-7-4-5-8-19/h10-13,19,21H,3-9,14-17H2,1-2H3
• InChIKey: JIVWKZDRBHTXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.200173
• LogD (pH = 7.4): 2.2001731
• Log P: 2.2001731
• 摩尔折射率: 120.1103 cm^3
• 极化性: 47.010437 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.52
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6