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

• ChemBase编号: 610800
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2nonc2C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H18N6O3/c1-12-16(23-28-22-12)11-25(2)17-9-6-14(10-20-17)19-21-18(24-27-19)13-4-7-15(26-3)8-5-13/h4-10H,11H2,1-3H3
• InChIKey: GJTKNLTUZHKKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3524926
• LogD (pH = 7.4): 3.4302795
• Log P: 3.431372
• 摩尔折射率: 125.2877 cm^3
• 极化性: 38.924305 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.82
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 5