4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4H-1,2,4-triazole

• ChemBase编号: 329329
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(cnnc1)CCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCn1cnnc1)c1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-16(2)12-17(9-11-21-16,15-6-4-3-5-7-15)8-10-20-13-18-19-14-20/h3-7,13-14H,8-12H2,1-2H3
• InChIKey: IPLFKPDZKAPTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2,4-triazole
• 别名: 4-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0371273
• LogD (pH = 7.4): 2.0374012
• Log P: 2.0374048
• 摩尔折射率: 85.7243 cm^3
• 极化性: 32.235374 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.98
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4