1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 613502
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: N1(C(=O)C(CCSC)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CSCCC(C(=O)N1CC(C1)Oc1c(C)cccc1C)O
• InChI: InChI=1S/C16H23NO3S/c1-11-5-4-6-12(2)15(11)20-13-9-17(10-13)16(19)14(18)7-8-21-3/h4-6,13-14,18H,7-10H2,1-3H3
• InChIKey: ICVLZCOFDTVENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.143248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.379143
• LogD (pH = 7.4): 2.379142
• Log P: 2.379143
• 摩尔折射率: 85.8799 cm^3
• 极化性: 33.431507 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6