N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 379161
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1c(noc1CCC(=O)NCc1nc(sc1)CSC)c1ccncc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H17N5O2S2/c1-24-10-15-19-12(9-25-15)8-18-13(22)2-3-14-20-16(21-23-14)11-4-6-17-7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,18,22)
• InChIKey: LNXMUODREWLCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.47018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.590371
• LogD (pH = 7.4): 1.5909699
• Log P: 1.5909775
• 摩尔折射率: 108.2009 cm^3
• 极化性: 37.56 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8