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

• ChemBase编号: 728361
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(CCn2c(ncc2)C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H22N6O2/c1-16-22-10-11-27(16)13-12-26(2)20-9-8-17(14-23-20)21-24-19(25-29-21)15-28-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: ANUYPPNOWLHLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.3345711
• LogD (pH = 7.4): 3.273465
• Log P: 3.5225222
• 摩尔折射率: 121.3286 cm^3
• 极化性: 41.68884 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.99
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 8