4-[5-(1,4-dioxan-2-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 715990
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)Cc1ccc(cc1)C)C1OCCOC1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1C1COCCO1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-14-2-4-15(5-3-14)12-25-21(18-13-27-10-11-28-18)23-20(24-25)17-8-6-16(7-9-17)19(22)26/h2-9,18H,10-13H2,1H3,(H2,22,26)
• InChIKey: PWUKJXDFQWGOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,4-dioxan-2-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(1,4-dioxan-2-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(1,4-dioxan-2-yl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.906183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8923674
• LogD (pH = 7.4): 2.8923697
• Log P: 2.8923697
• 摩尔折射率: 127.9927 cm^3
• 极化性: 40.499958 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5