1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase编号: 858523
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c2nc3c(n2C)cccc3)c(nc(n1)C1CCOCC1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1nc(nn1c1nc2c(n1C)cccc2)C1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c1-12-11-15(23-27-12)18-21-17(13-7-9-26-10-8-13)22-25(18)19-20-14-5-3-4-6-16(14)24(19)2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: PZDXSBLDCUIFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[5-(5-methylisoxazol-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 83.79 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4235148
• LogD (pH = 7.4): 3.4487295
• Log P: 3.4490614
• 摩尔折射率: 111.5707 cm^3
• 极化性: 39.053787 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3