N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 476870
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: C1(C(=O)NCCOc2c(Cl)cccc2C)CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-9-3-2-4-11(15)13(9)20-6-5-16-14(19)10-7-12(18)17-8-10/h2-4,10H,5-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: FQMKOQSJMYVXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.156383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97729176
• LogD (pH = 7.4): 0.9772911
• Log P: 0.9772918
• 摩尔折射率: 75.4609 cm^3
• 极化性: 29.300398 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -1.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5