N-{[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 465496
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c2nc3c(n2C)cccc3)nc(nc1CNC(=O)C)C1CCOCC1
• Canonical SMILES: CC(=O)NCc1nc(nn1c1nc2c(n1C)cccc2)C1CCOCC1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)19-11-16-21-17(13-7-9-26-10-8-13)22-24(16)18-20-14-5-3-4-6-15(14)23(18)2/h3-6,13H,7-11H2,1-2H3,(H,19,25)
• InChIKey: ATWDWSBGMQNCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(1-methyl-1,3-benzodiazol-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[1-(1-methyl-1H-benzimidazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.519196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5371367
• LogD (pH = 7.4): 1.5663435
• Log P: 1.5667301
• 摩尔折射率: 97.4936 cm^3
• 极化性: 37.75311 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4