2-methyl-5-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 568266
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(nnn1C)c1ccc(n2c(ncc2)C2COCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)n1ccnc1C1COCC1
• InChI: InChI=1S/C15H16N6O/c1-20-18-14(17-19-20)11-2-4-13(5-3-11)21-8-7-16-15(21)12-6-9-22-10-12/h2-5,7-8,12H,6,9-10H2,1H3
• InChIKey: HUFPWLXJWNSXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-methyl-5-{4-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}-1,2,3,4-tetrazole
• 别名: 2-methyl-5-{4-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}-2H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3529603
• LogD (pH = 7.4): 2.1127386
• Log P: 2.1573951
• 摩尔折射率: 115.021 cm^3
• 极化性: 31.753786 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 3