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

• ChemBase编号: 465916
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1c(cc(o1)CN(Cc1cc(c2ncccc2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H20N4O/c1-26(16-20-14-22(25-27-20)18-8-11-23-12-9-18)15-17-5-4-6-19(13-17)21-7-2-3-10-24-21/h2-14H,15-16H2,1H3
• InChIKey: LVJFERZPBXRASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-2-yl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)phenyl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-N-[3-(2-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): 1.0995907
• LogD (pH = 7.4): 2.888672
• Log P: 3.5544686
• 摩尔折射率: 105.7474 cm^3
• 极化性: 43.16527 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: 2.34
• LOG S: -2.79
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6