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

• ChemBase编号: 848703
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CCC1)CCNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCCN1CCCC1=O
• InChI: InChI=1S/C16H22N2O4/c1-12-5-2-3-6-14(12)22-11-13(19)16(21)17-8-10-18-9-4-7-15(18)20/h2-3,5-6,13,19H,4,7-11H2,1H3,(H,17,21)
• InChIKey: IGKGSPGQWUIXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.388436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21810871
• LogD (pH = 7.4): 0.21810435
• Log P: 0.2181088
• 摩尔折射率: 81.5891 cm^3
• 极化性: 31.687887 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7