methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate

• ChemBase编号: 82916
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: N1(C(c2ccccc2)c2ccccc2)CC(C1)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21NO2S/c1-22-18(21)14-23-17-12-20(13-17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3
• InChIKey: VSPNESBZENMODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate
• 别名: methyl 2-[(1-benzhydrylazetan-3-yl)thio]acetate

登记号

• MDL号: MFCD01763963
• PubChem SID: 162070035
• PubChem CID: 2779298

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4625793
• LogD (pH = 7.4): 3.1378694
• Log P: 3.5518625
• 摩尔折射率: 94.7393 cm^3
• 极化性: 37.449116 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true