2-(4-chloro-2-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 850272
• 分子式: C18H17ClFNO4
• 平均质量: 365.7832832
• 单一同位素质量: 365.08301393
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC(C1)Oc1ccc(cc1)F)Cl
• InChI: InChI=1S/C18H17ClFNO4/c19-13-1-6-17(24-11-18(22)23)12(7-13)8-21-9-16(10-21)25-15-4-2-14(20)3-5-15/h1-7,16H,8-11H2,(H,22,23)
• InChIKey: IBWDTVOKQGVMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1465719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0224979
• LogD (pH = 7.4): 0.08685719
• Log P: 1.2121452
• 摩尔折射率: 90.4231 cm^3
• 极化性: 35.24207 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7