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

• ChemBase编号: 500130
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)c1onc(n1)COc1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-23(2)11-12-24(3)18-10-9-15(13-20-18)19-21-17(22-26-19)14-25-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: FGWPMLFUTMDRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N,N,N'-trimethyl-N'-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36160043
• LogD (pH = 7.4): 2.115293
• Log P: 3.4409983
• 摩尔折射率: 112.9665 cm^3
• 极化性: 38.801506 Å^3
• 极化表面积: 67.52 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: 0
• Log P: 2.87
• LOG S: -2.92
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7