1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 750886
• 分子式: C15H17Cl2NO4
• 平均质量: 346.20578
• 单一同位素质量: 345.05346339
• SMILES: C1(C(=O)O)(CNC(=O)COc2c(cc(cc2)Cl)Cl)CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H17Cl2NO4/c16-10-3-4-12(11(17)7-10)22-8-13(19)18-9-15(14(20)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,18,19)(H,20,21)
• InChIKey: XCWQQCMVHZDVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-({[(2,4-dichlorophenoxy)acetyl]amino}methyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.764248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4210564
• LogD (pH = 7.4): -0.12064854
• Log P: 3.1577888
• 摩尔折射率: 82.1936 cm^3
• 极化性: 32.47189 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.46
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6