4-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 737690
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-15-5-2-3-6-17(15)12-26-19-10-23(11-19)20(25)16-7-4-8-18(9-16)24-13-21-22-14-24/h2-9,13-14,19H,10-12H2,1H3
• InChIKey: BWVXQGVETZRJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}phenyl)-1,2,4-triazole
• 别名: 4-[3-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)phenyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1529763
• LogD (pH = 7.4): 2.1531105
• Log P: 2.1531122
• 摩尔折射率: 111.4929 cm^3
• 极化性: 38.04817 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5