N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide

• ChemBase编号: 757384
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(noc1CN(C(=O)Cc1nc(sc1)SCC)C)C1CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-3-21-14-15-10(8-22-14)6-12(19)18(2)7-11-16-13(17-20-11)9-4-5-9/h8-9H,3-7H2,1-2H3
• InChIKey: CQYNFGGXMPXOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7901247
• LogD (pH = 7.4): 2.7901416
• Log P: 2.7901418
• 摩尔折射率: 87.4269 cm^3
• 极化性: 32.953686 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7