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

• ChemBase编号: 357741
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC)CC)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC)CC)c1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-5-21(6-2)17(23)13-20(15-8-7-9-16(12-15)27-4)14-18(24)22(19(20)25)10-11-26-3/h7-9,12H,5-6,10-11,13-14H2,1-4H3
• InChIKey: CSCKNIPXBSQPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73671454
• LogD (pH = 7.4): 0.7367146
• Log P: 0.7367146
• 摩尔折射率: 101.2345 cm^3
• 极化性: 39.27252 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.28
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5