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

• ChemBase编号: 122545
• 分子式: C18H24ClN3O3S
• 平均质量: 397.91946
• 单一同位素质量: 397.12269032
• SMILES: o1c(nnc1CCCCNC(=O)OC(C)(C)C)SCc1cc(Cl)ccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCc1nnc(o1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O3S/c1-18(2,3)25-16(23)20-10-5-4-9-15-21-22-17(24-15)26-12-13-7-6-8-14(19)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,23)
• InChIKey: IZACBLODPWYABP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216898
• PubChem CID: 16395005

理论计算性质

• LogD (pH = 7.4): 4.1531672
• Log P: 4.1531672
• 摩尔折射率: 105.4112 cm^3
• 极化性: 40.270847 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.856175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1531672