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

• ChemBase编号: 441767
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(cc(o1)CN(Cc1cnc(cc1)OC)C)c1ncccc1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C17H18N4O2/c1-21(11-13-6-7-17(22-2)19-10-13)12-14-9-16(20-23-14)15-5-3-4-8-18-15/h3-10H,11-12H2,1-2H3
• InChIKey: COWHTDNJEYQGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5771353
• LogD (pH = 7.4): 2.1043315
• Log P: 2.3440297
• 摩尔折射率: 87.3879 cm^3
• 极化性: 34.63941 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.37
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6