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

• ChemBase编号: 776170
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-14(20-8-9-27-24-20)25(2)13-18-12-22-23-21(18)17-5-4-16-11-19(26-3)7-6-15(16)10-17/h4-12,14H,13H2,1-3H3,(H,22,23)
• InChIKey: HUXGNNPXCRNMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2995589
• LogD (pH = 7.4): 3.6732268
• Log P: 3.8229625
• 摩尔折射率: 105.992 cm^3
• 极化性: 42.6138 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.69
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5