2-[(3-methoxyphenyl)sulfanyl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 436321
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CC(C1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H18N2O2S/c1-21-15-3-2-4-16(9-15)22-12-17(20)19-10-14(11-19)13-5-7-18-8-6-13/h2-9,14H,10-12H2,1H3
• InChIKey: QEKWBASEQFDDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 4-(1-{[(3-methoxyphenyl)thio]acetyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 18.835093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.420411
• LogD (pH = 7.4): 1.5330389
• Log P: 1.5347406
• 摩尔折射率: 88.3788 cm^3
• 极化性: 34.270817 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: 1.94
• LOG S: -1.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5