1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 739779
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)CSc2ccncc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H18N2O2S/c1-13-3-2-4-14(9-13)21-15-10-19(11-15)17(20)12-22-16-5-7-18-8-6-16/h2-9,15H,10-12H2,1H3
• InChIKey: QFICFXFTCMKPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-({2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}thio)pyridine

理论计算性质

JChem

• Acid pKa: 18.794266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1346245
• LogD (pH = 7.4): 2.2350738
• Log P: 2.2365625
• 摩尔折射率: 87.8024 cm^3
• 极化性: 34.197323 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5