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

• ChemBase编号: 569912
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(Cc2n(cnn2)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-16-7-8-20-19(13-16)24-22(28-20)26-11-9-17(10-12-26)14-21-25-23-15-27(21)18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14H2,1H3
• InChIKey: NUEOUZTZIKIDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 5-methyl-2-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3-benzoxazole
• 别名: 5-methyl-2-{4-[(4-phenyl-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): 4.009199
• LogD (pH = 7.4): 4.009656
• Log P: 4.0096617
• 摩尔折射率: 120.6428 cm^3
• 极化性: 42.781845 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: 4.04
• LOG S: -5.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4