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

• ChemBase编号: 429805
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc2c(o1)cccc2)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-21-15(19-20-17(21)24-2)11-12-7-9-22(10-8-12)16-18-13-5-3-4-6-14(13)23-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: DEDGQWHHVYBGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1503975
• LogD (pH = 7.4): 3.1507447
• Log P: 3.1507492
• 摩尔折射率: 97.7369 cm^3
• 极化性: 37.400806 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4