5-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole

• ChemBase编号: 852346
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-17(2)11-12(7-10-24-17)15-18-8-9-23(15)13-3-5-14(6-4-13)25-16-19-21-22-20-16/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: LCASGQFWUBWAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• 别名: 5-{4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]phenoxy}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 1.6589711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037504397
• LogD (pH = 7.4): 0.7390786
• Log P: -0.18567176
• 摩尔折射率: 104.2295 cm^3
• 极化性: 35.601818 Å^3
• 极化表面积: 90.74 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4