2-{4-chloro-2-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxyphenoxy}propanoic acid

• ChemBase编号: 725359
• 分子式: C14H18ClNO5
• 平均质量: 315.74942
• 单一同位素质量: 315.08735036
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)Cl)OC)CN1CC(C1)O
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C(=O)O)C)CN1CC(C1)O
• InChI: InChI=1S/C14H18ClNO5/c1-8(14(18)19)21-13-9(5-16-6-11(17)7-16)3-10(15)4-12(13)20-2/h3-4,8,11,17H,5-7H2,1-2H3,(H,18,19)
• InChIKey: RBPLFGYNRYPSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{4-chloro-2-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxyphenoxy}propanoic acid
• 别名: 2-{4-chloro-2-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.112553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9798602
• LogD (pH = 7.4): -2.0001175
• Log P: -0.54620534
• 摩尔折射率: 76.9039 cm^3
• 极化性: 30.319334 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.5
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6