3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 419795
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C13H15N3O3S/c1-9-13(10(2)19-15-9)20(17,18)16-7-12(8-16)11-4-3-5-14-6-11/h3-6,12H,7-8H2,1-2H3
• InChIKey: MJJLPDBODXALGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07855599
• LogD (pH = 7.4): 0.004792567
• Log P: 0.005995509
• 摩尔折射率: 74.4434 cm^3
• 极化性: 28.687943 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.25
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2