tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate

• ChemBase编号: 122546
• 分子式: C19H25ClFN3O3S
• 平均质量: 429.9365032
• 单一同位素质量: 429.12891858
• SMILES: c1(oc(nn1)CCCCCNC(=O)OC(C)(C)C)SCc1c(F)cccc1Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCc1nnc(o1)SCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H25ClFN3O3S/c1-19(2,3)27-17(25)22-11-6-4-5-10-16-23-24-18(26-16)28-12-13-14(20)8-7-9-15(13)21/h7-9H,4-6,10-12H2,1-3H3,(H,22,25)
• InChIKey: LIUHQOMOXBHHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate
• IUPAC传统名: tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate
• 别名: tert-butyl (5-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate

登记号

• PubChem SID: 162216899
• PubChem CID: 1864967

理论计算性质

• Acid pKa: 14.847113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.740438
• LogD (pH = 7.4): 4.740438
• Log P: 4.740438
• 摩尔折射率: 110.2286 cm^3
• 极化性: 41.845337 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true