5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylpyridin-2-amine

• ChemBase编号: 541625
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1COC)c1cnc(N(C(c2cc(OC)ccc2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(C(c1cccc(c1)OC)C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(14-6-5-7-16(10-14)25-4)23(2)18-9-8-15(11-20-18)19-21-17(12-24-3)22-26-19/h5-11,13H,12H2,1-4H3
• InChIKey: NDOVAARWMQLNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5859916
• LogD (pH = 7.4): 3.661614
• Log P: 3.662673
• 摩尔折射率: 110.9333 cm^3
• 极化性: 37.967 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.65
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5