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

• ChemBase编号: 764268
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc2c(o1)cccc2)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-20-11-17-19-15(20)10-12-6-8-21(9-7-12)16-18-13-4-2-3-5-14(13)22-16/h2-5,11-12H,6-10H2,1H3
• InChIKey: JHGZCHPRIGGFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 2-{4-[(4-methyl-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): 1.8373369
• LogD (pH = 7.4): 1.8382702
• Log P: 1.838282
• 摩尔折射率: 85.5047 cm^3
• 极化性: 32.489395 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.78
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3