{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 346054
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1(ncc(c1)CN(Cc1nc(no1)CCc1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-14-24-28(16-19)20-9-6-10-21(13-20)29-2)17-23-25-22(26-30-23)12-11-18-7-4-3-5-8-18/h3-10,13-14,16H,11-12,15,17H2,1-2H3
• InChIKey: MOUAOTWDYQXRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.707694
• LogD (pH = 7.4): 4.1446986
• Log P: 4.1544194
• 摩尔折射率: 117.9286 cm^3
• 极化性: 44.793488 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.11
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8