N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 334707
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCC(CO)(C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC(CO)(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O5/c1-20(2,15-24)14-22-17(25)12-21(16-8-5-4-6-9-16)13-18(26)23(19(21)27)10-7-11-28-3/h4-6,8-9,24H,7,10-15H2,1-3H3,(H,22,25)
• InChIKey: INCMJTVLZIHTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.967214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3585864
• LogD (pH = 7.4): 0.3585865
• Log P: 0.35858652
• 摩尔折射率: 105.1598 cm^3
• 极化性: 41.05329 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 1.2
• LOG S: -4.07
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 9