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

• ChemBase编号: 489561
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(OC)cccc1)CC(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccc2c1cccc2)c1ccccc1OC
• InChI: InChI=1S/C27H28N2O5/c1-33-15-14-29-25(31)17-27(26(29)32,22-12-5-6-13-23(22)34-2)16-24(30)28-18-20-10-7-9-19-8-3-4-11-21(19)20/h3-13H,14-18H2,1-2H3,(H,28,30)
• InChIKey: GUNCHYWATDQZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5133724
• LogD (pH = 7.4): 2.5133724
• Log P: 2.5133724
• 摩尔折射率: 127.9034 cm^3
• 极化性: 50.80245 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 3.32
• LOG S: -5.61
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7