2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 6317
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: o1nc(C)cc1CCCOc1c(C)cc(cc1C)n1nnc(n1)C
• Canonical SMILES: Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
• InChIKey: DRCNRTRGWUYJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL

登记号

• PubChem SID: 162103435
• PubChem CID: 448137

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3836403
• LogD (pH = 7.4): 3.3836992
• Log P: 3.3837
• 摩尔折射率: 104.2063 cm^3
• 极化性: 34.411396 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -3.49
• 溶解度: 1.06e-01 g/l

详细说明

DrugBank - DB08714

Drug information: experimental