N-butyl-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 399858
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCCC)C)c1c(OC)cccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1OC)C
• InChI: InChI=1S/C21H30N2O5/c1-5-6-11-22(2)18(24)14-21(16-9-7-8-10-17(16)28-4)15-19(25)23(20(21)26)12-13-27-3/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: XULBPVXPZXHMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3469976
• LogD (pH = 7.4): 1.3469977
• Log P: 1.3469977
• 摩尔折射率: 105.6109 cm^3
• 极化性: 41.10771 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6