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

• ChemBase编号: 759569
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1nocc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C20H20N4O2/c1-24(13-18-7-8-26-23-18)12-17-11-21-22-20(17)16-4-3-15-10-19(25-2)6-5-14(15)9-16/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: YOYQJCMCSZSLCQ-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl){[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.460044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9916843
• LogD (pH = 7.4): 3.168198
• Log P: 3.254198
• 摩尔折射率: 101.4981 cm^3
• 极化性: 40.767807 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: 2.71
• LOG S: -2.65
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5