methyl 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 700266
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c1(scc(c1)CN1CC(C1)Oc1cc(OC)ccc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C17H19NO4S/c1-20-13-4-3-5-14(7-13)22-15-9-18(10-15)8-12-6-16(23-11-12)17(19)21-2/h3-7,11,15H,8-10H2,1-2H3
• InChIKey: CTBREHAXDNYIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.788308
• LogD (pH = 7.4): 3.1968808
• Log P: 3.2056215
• 摩尔折射率: 88.2325 cm^3
• 极化性: 34.396336 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 2.48
• LOG S: -2.74
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7