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

• ChemBase编号: 443467
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(cc(o1)CN(Cc1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H17N3O/c1-20(12-14-6-3-2-4-7-14)13-16-10-17(19-21-16)15-8-5-9-18-11-15/h2-11H,12-13H2,1H3
• InChIKey: OYSMMYROORETCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33113772
• LogD (pH = 7.4): 2.1003785
• Log P: 2.7390654
• 摩尔折射率: 83.1401 cm^3
• 极化性: 33.054474 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.36
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5