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

• ChemBase编号: 424436
• 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)Cn2c(ncc2)C)C)CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1ccnc1C
• InChI: InChI=1S/C20H23N7O/c1-14-21-9-12-27(14)13-18-23-24-19(25(18)2)15-7-10-26(11-8-15)20-22-16-5-3-4-6-17(16)28-20/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3
• InChIKey: QGGJSNPPFPIFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-benzoxazole
• 别名: 2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): 0.6697257
• LogD (pH = 7.4): 1.453278
• Log P: 1.6755909
• 摩尔折射率: 107.1614 cm^3
• 极化性: 40.584866 Å^3
• 极化表面积: 77.8 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: 0
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 4