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

• ChemBase编号: 6328
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=N[C@@H](CC)CO1
• Canonical SMILES: CC[C@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
• InChI: InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
• InChIKey: PZDSRPCFNWOUFP-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162103379
• PubChem CID: 3082640

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.078708
• LogD (pH = 7.4): 5.0857906
• Log P: 5.0858817
• 摩尔折射率: 107.1806 cm^3
• 极化性: 41.033535 Å^3
• 极化表面积: 56.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.68
• LOG S: -4.68
• 溶解度: 7.71e-03 g/l

详细说明

DrugBank - DB08725

Drug information: experimental