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

• ChemBase编号: 397933
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(CC2CCOCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C21H24N4O3/c1-25(14-16-9-11-26-12-10-16)20-8-7-17(13-22-20)21-23-19(24-28-21)15-27-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14-15H2,1H3
• InChIKey: YLHMTLIVWYGBPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6927726
• LogD (pH = 7.4): 3.7813835
• Log P: 3.7826452
• 摩尔折射率: 118.2409 cm^3
• 极化性: 40.92565 Å^3
• 极化表面积: 73.51 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: 2.89
• LOG S: -4.3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7