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

• ChemBase编号: 547010
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1c1cnc(N(C2CCOCC2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c1-14-5-3-4-6-17(14)19-22-20(26-23-19)15-7-8-18(21-13-15)24(2)16-9-11-25-12-10-16/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: SVSYHEXGJFIRKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.125553
• LogD (pH = 7.4): 4.2082
• Log P: 4.2093678
• 摩尔折射率: 123.2887 cm^3
• 极化性: 39.012886 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4