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

• ChemBase编号: 6327
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: o1nc(C)cc1CCCCCOc1ccc(cc1)C1=N[C@@H](C)CO1
• Canonical SMILES: C[C@H]1COC(=N1)c1ccc(cc1)OCCCCCc1onc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
• InChIKey: UXIYKMARWUSIKU-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162103465
• PubChem CID: 5289566

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6668882
• LogD (pH = 7.4): 3.674129
• Log P: 3.674222
• 摩尔折射率: 93.4546 cm^3
• 极化性: 35.513103 Å^3
• 极化表面积: 56.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.54
• LOG S: -4.18
• 溶解度: 2.19e-02 g/l

详细说明

DrugBank - DB08724

Drug information: experimental