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

• ChemBase编号: 551810
• 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)CC)(CC(=O)N(CC1OCCC1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CC)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H30N2O4/c1-4-23(15-17-10-8-12-28-17)19(25)13-22(18-11-7-6-9-16(18)3)14-20(26)24(5-2)21(22)27/h6-7,9,11,17H,4-5,8,10,12-15H2,1-3H3
• InChIKey: XDGRNZRTIIGBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-ethyl-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): 1.8733717
• LogD (pH = 7.4): 1.8733718
• Log P: 1.8733718
• 摩尔折射率: 107.0237 cm^3
• 极化性: 41.450825 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5