[(3-ethyl-1,2-oxazol-5-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 377945
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(c[nH]n1)CNCc1onc(c1)CC)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: CCc1noc(c1)CNCc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H22N4O2/c1-3-18-10-20(27-25-18)13-22-11-17-12-23-24-21(17)16-5-4-15-9-19(26-2)7-6-14(15)8-16/h4-10,12,22H,3,11,13H2,1-2H3,(H,23,24)
• InChIKey: UJZCSLDOMLBPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(3-ethyl-5-isoxazolyl)-N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.55
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6298419
• LogD (pH = 7.4): 3.227043
• Log P: 3.5415854
• 摩尔折射率: 105.8215 cm^3
• 极化性: 42.53093 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.462162
• 质子受体: 4