5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine

• ChemBase编号: 336735
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCSC)cc1
• Canonical SMILES: CSCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H20N4O3S/c1-23-14-6-4-5-13(16(14)24-2)17-21-18(25-22-17)12-7-8-15(20-11-12)19-9-10-26-3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
• InChIKey: RHBGWORIQDLBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfanyl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylthio)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.67578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3810384
• LogD (pH = 7.4): 3.5013356
• Log P: 3.5031192
• 摩尔折射率: 125.5895 cm^3
• 极化性: 39.865566 Å^3
• 极化表面积: 82.3 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: 2.66
• LOG S: -5.16
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5