2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase编号: 552592
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n(c(nn1)C1CCN(c2nc3c(o2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cncn1
• InChI: InChI=1S/C18H20N8O/c1-24-16(10-26-12-19-11-20-26)22-23-17(24)13-6-8-25(9-7-13)18-21-14-4-2-3-5-15(14)27-18/h2-5,11-13H,6-10H2,1H3
• InChIKey: IKVRCVZDACMPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1877142
• LogD (pH = 7.4): 1.1886486
• Log P: 1.1886605
• 摩尔折射率: 112.9467 cm^3
• 极化性: 37.948105 Å^3
• 极化表面积: 90.69 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.78
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 4