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

• ChemBase编号: 6325
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1Cl)C1=N[C@@H](C)CO1
• Canonical SMILES: C[C@H]1COC(=N1)c1ccc(c(c1)Cl)OCCCCCCCc1onc(c1)C
• InChI: InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
• InChIKey: WOJFAPUTPSWFLJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole
• 别名: 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

登记号

• PubChem SID: 162103377
• PubChem CID: 5289564

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1658344
• LogD (pH = 7.4): 5.167384
• Log P: 5.167404
• 摩尔折射率: 107.4614 cm^3
• 极化性: 41.09784 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: false

ALOGPS 2.1

• Log P: 5.66
• LOG S: -4.74
• 溶解度: 7.16e-03 g/l

详细说明

DrugBank - DB08722

Drug information: experimental