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

• ChemBase编号: 774916
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c([nH]nc1)c1cc(CN(Cc2onc(c2)C)C)ccc1
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C15H17N5O/c1-11-6-14(21-19-11)9-20(2)8-12-4-3-5-13(7-12)15-16-10-17-18-15/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: NQWVRNIVCQFBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34531185
• LogD (pH = 7.4): 1.2619824
• Log P: 1.3901072
• 摩尔折射率: 93.0874 cm^3
• 极化性: 30.900986 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.27
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5