2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid

• ChemBase编号: 834150
• 分子式: C15H20ClNO4
• 平均质量: 313.7766
• 单一同位素质量: 313.10808581
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)Cl)OC)CN1CCCC1
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C(=O)O)C)CN1CCCC1
• InChI: InChI=1S/C15H20ClNO4/c1-10(15(18)19)21-14-11(9-17-5-3-4-6-17)7-12(16)8-13(14)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
• InChIKey: AZHOCOYGMWYKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
• 别名: 2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.319473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.064711966
• LogD (pH = 7.4): -0.27328977
• Log P: -0.067131795
• 摩尔折射率: 80.4514 cm^3
• 极化性: 31.478992 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.61
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6