N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 824735
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)CC(NC(=O)CN2C(=O)OCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H23N3O5/c1-25-15-4-2-13(3-5-15)6-7-20-11-14(10-17(20)23)19-16(22)12-21-8-9-26-18(21)24/h2-5,14H,6-12H2,1H3,(H,19,22)
• InChIKey: VHAYBQXKDUYKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.885023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14134252
• LogD (pH = 7.4): -0.1413425
• Log P: -0.14134249
• 摩尔折射率: 92.649 cm^3
• 极化性: 36.048164 Å^3
• 极化表面积: 88.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 88.18 Å^2