methyl({[4-(pyridin-3-yl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 577478
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1c(cc(o1)CN(Cc1ccc(c2cnccc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C22H20N4O/c1-26(16-21-13-22(25-27-21)19-8-11-23-12-9-19)15-17-4-6-18(7-5-17)20-3-2-10-24-14-20/h2-14H,15-16H2,1H3
• InChIKey: WIHZDKGUZDCKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(pyridin-3-yl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyridin-3-yl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-N-[4-(3-pyridinyl)benzyl]-1-[3-(4-pyridinyl)-5-isoxazolyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8190863
• LogD (pH = 7.4): 2.61151
• Log P: 3.1686184
• 摩尔折射率: 106.1194 cm^3
• 极化性: 43.16316 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.83
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6