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

• ChemBase编号: 349201
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-26(14-16-6-5-11-22-12-16)20-10-9-17(13-23-20)21-24-19(25-28-21)15-27-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3
• InChIKey: VCHNHRDTQKTXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7775693
• LogD (pH = 7.4): 3.9300504
• Log P: 3.9322047
• 摩尔折射率: 117.4031 cm^3
• 极化性: 40.442375 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: 2.91
• LOG S: -4.4
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7