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

• ChemBase编号: 525947
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: n1c(occ1CNc1noc(c1)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N3O2/c1-10-7-13(17-19-10)15-8-12-9-18-14(16-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,17)
• InChIKey: KOOLONPQNOJYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-oxazol-3-amine
• IUPAC传统名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-oxazol-3-amine
• 别名: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-isoxazolamine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.7329645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.376946
• LogD (pH = 7.4): 2.3771918
• Log P: 2.377195
• 摩尔折射率: 83.0584 cm^3
• 极化性: 26.895899 Å^3
• 极化表面积: 64.09 Å^2