N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 741769
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1c(noc1COC)CNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C16H20N4O4S/c1-23-10-16-19-13(20-24-16)9-17-14(21)7-8-15(22)18-11-5-3-4-6-12(11)25-2/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: IOWRDQLTLOGBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.508128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1949021
• LogD (pH = 7.4): 1.194899
• Log P: 1.1949021
• 摩尔折射率: 96.9256 cm^3
• 极化性: 35.99072 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.07
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 9