1-[(2-methoxy-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 691366
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(CC(Oc2c(C)cccc2)C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-5-3-4-6-20(16)27-19-12-24(13-19)10-17-7-8-21(26-2)18(9-17)11-25-15-22-14-23-25/h3-9,14-15,19H,10-13H2,1-2H3
• InChIKey: WNUUBZMGCRZQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-methoxy-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1,2,4-triazole
• 别名: 1-(2-methoxy-5-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}benzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2608175
• LogD (pH = 7.4): 3.2209027
• Log P: 3.268498
• 摩尔折射率: 117.0486 cm^3
• 极化性: 40.32167 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.88
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7