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

• ChemBase编号: 405105
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)Cn2cncc2)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H23N7O/c1-2-27-18(13-25-12-9-21-14-25)23-24-19(27)15-7-10-26(11-8-15)20-22-16-5-3-4-6-17(16)28-20/h3-6,9,12,14-15H,2,7-8,10-11,13H2,1H3
• InChIKey: ZDJXHNFQCWIWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3831275
• LogD (pH = 7.4): 1.8486154
• Log P: 1.9093342
• 摩尔折射率: 107.4693 cm^3
• 极化性: 40.66159 Å^3
• 极化表面积: 77.8 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: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5