2-{1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 661217
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C19H19N3O3S/c1-13-6-7-15(18-10-21-14(2)25-18)9-19(13)26(23,24)22-11-16(12-22)17-5-3-4-8-20-17/h3-10,16H,11-12H2,1-2H3
• InChIKey: JGMBSPPSRPKFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]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): 1.7454278
• LogD (pH = 7.4): 1.7778792
• Log P: 1.7783102
• 摩尔折射率: 97.9351 cm^3
• 极化性: 39.550884 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.12
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3