methyl 2-hydroxy-5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoate

• ChemBase编号: 568931
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CC(Oc2c(OC)cccc2)C1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C19H21NO5/c1-23-17-5-3-4-6-18(17)25-14-11-20(12-14)10-13-7-8-16(21)15(9-13)19(22)24-2/h3-9,14,21H,10-12H2,1-2H3
• InChIKey: YDZVCWDSCRNMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}benzoate
• 别名: methyl 2-hydroxy-5-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.677113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.173903
• LogD (pH = 7.4): 3.6265259
• Log P: 3.6391747
• 摩尔折射率: 93.3235 cm^3
• 极化性: 36.313637 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.63
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7