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

• ChemBase编号: 487524
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C22H21N5O2/c1-16-12-23-11-10-18(16)14-27(2)21-9-8-17(13-24-21)22-25-20(26-29-22)15-28-19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3
• InChIKey: DVEBOFDOBSMEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.071772
• LogD (pH = 7.4): 4.425478
• Log P: 4.4320116
• 摩尔折射率: 122.4443 cm^3
• 极化性: 42.20723 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: 3.36
• LOG S: -4.74
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7