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

• ChemBase编号: 375454
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C(C)C)CCOC)c1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C22H32N2O6/c1-16(2)23(10-12-28-3)19(25)14-22(17-8-6-7-9-18(17)30-5)15-20(26)24(21(22)27)11-13-29-4/h6-9,16H,10-15H2,1-5H3
• InChIKey: JMQOPQJNIXKXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74950606
• LogD (pH = 7.4): 0.7495062
• Log P: 0.7495062
• 摩尔折射率: 111.9482 cm^3
• 极化性: 43.662033 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.28
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7