N-(cyclobutylmethyl)-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 333460
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1OCCC1)CC1CCC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CCC1)c1ccccc1C
• InChI: InChI=1S/C25H34N2O4/c1-3-27-23(29)15-25(24(27)30,21-12-5-4-8-18(21)2)14-22(28)26(16-19-9-6-10-19)17-20-11-7-13-31-20/h4-5,8,12,19-20H,3,6-7,9-11,13-17H2,1-2H3
• InChIKey: IUTKRWKAYUKISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7417092
• LogD (pH = 7.4): 2.7417097
• Log P: 2.7417097
• 摩尔折射率: 118.8181 cm^3
• 极化性: 46.24214 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: 3.96
• LOG S: -4.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7