N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 638477
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CCC1)CCC(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: O=C(CCN1CCCC1=O)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C21H24N2O4/c24-19(15-22-20(25)11-13-23-12-5-10-21(23)26)16-6-4-9-18(14-16)27-17-7-2-1-3-8-17/h1-4,6-9,14,19,24H,5,10-13,15H2,(H,22,25)
• InChIKey: BPIHFBMJHKGNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.996334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3702216
• LogD (pH = 7.4): 1.3702215
• Log P: 1.3702216
• 摩尔折射率: 101.4734 cm^3
• 极化性: 39.535934 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.49
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8