1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 602970
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: N1(C(=O)CSc2ncccn2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CSc1ncccn1
• InChI: InChI=1S/C16H17N3O2S/c1-12-5-2-3-6-14(12)21-13-9-19(10-13)15(20)11-22-16-17-7-4-8-18-16/h2-8,13H,9-11H2,1H3
• InChIKey: GHUNSKOACKIIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-({2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}thio)pyrimidine

理论计算性质

JChem

• Acid pKa: 18.679668
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2094462
• LogD (pH = 7.4): 2.2095098
• Log P: 2.2095106
• 摩尔折射率: 86.5696 cm^3
• 极化性: 33.347168 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5