3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

• ChemBase编号: 6330
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=N[C@H](C)CO1
• Canonical SMILES: C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
• InChIKey: NEAZMARKCJKUMF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
• 别名: 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

登记号

• PubChem SID: 162103420
• PubChem CID: 5272139

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5560255
• LogD (pH = 7.4): 4.5632663
• Log P: 4.5633593
• 摩尔折射率: 102.6566 cm^3
• 极化性: 39.192818 Å^3
• 极化表面积: 56.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.15
• LOG S: -4.56
• 溶解度: 9.85e-03 g/l

详细说明

DrugBank - DB08727

Drug information: experimental