3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

• ChemBase编号: 366826
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1C(=O)CCC1(CCC(=O)NCC(COc1cc(OC)ccc1)O)CC
• Canonical SMILES: CCC1(CCC(=O)NCC(COc2cccc(c2)OC)O)CCC(=O)N1
• InChI: InChI=1S/C19H28N2O5/c1-3-19(10-8-18(24)21-19)9-7-17(23)20-12-14(22)13-26-16-6-4-5-15(11-16)25-2/h4-6,11,14,22H,3,7-10,12-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: YJEYUDWOVOVYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.800878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5596907
• LogD (pH = 7.4): 0.5596908
• Log P: 0.55969095
• 摩尔折射率: 96.3261 cm^3
• 极化性: 37.96906 Å^3
• 极化表面积: 96.89 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: 3
• Log P: 1.11
• LOG S: -1.48
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8