N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 454664
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)CCC1)C(C(=O)NCCOc1c(Cl)cccc1C)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-11-5-3-6-13(17)15(11)22-10-8-18-16(21)12(2)19-9-4-7-14(19)20/h3,5-6,12H,4,7-10H2,1-2H3,(H,18,21)
• InChIKey: PZFYNMWFFQOFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.532448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8690634
• LogD (pH = 7.4): 1.8690634
• Log P: 1.8690635
• 摩尔折射率: 84.8502 cm^3
• 极化性: 32.96227 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6