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

• ChemBase编号: 480325
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1COC)c1cnc(N(C(Cc2nccc(c2)C)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-7-8-20-16(9-13)10-14(2)24(3)18-6-5-15(11-21-18)19-22-17(12-25-4)23-26-19/h5-9,11,14H,10,12H2,1-4H3
• InChIKey: KDNQBVSOPDUWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7170956
• LogD (pH = 7.4): 3.4511755
• Log P: 3.4746876
• 摩尔折射率: 111.5316 cm^3
• 极化性: 38.081192 Å^3
• 极化表面积: 77.17 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: 2.14
• LOG S: -3.78
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6