N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 518055
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1c1cnc(N(CCOC)C)cc1)c1c(C)cccc1
• Canonical SMILES: COCCN(c1ccc(cn1)c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H20N4O2/c1-13-6-4-5-7-15(13)17-20-18(24-21-17)14-8-9-16(19-12-14)22(2)10-11-23-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: DAAYSRONLBCRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.08998
• LogD (pH = 7.4): 4.174869
• Log P: 4.176072
• 摩尔折射率: 115.8567 cm^3
• 极化性: 36.057907 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5