5-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 572605
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)ccc(c2)c1nccn1Cc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C19H16N6O2/c1-2-13(10-14(3-1)18-21-23-24-22-18)12-25-7-6-20-19(25)15-4-5-16-17(11-15)27-9-8-26-16/h1-7,10-11H,8-9,12H2,(H,21,22,23,24)
• InChIKey: RPLMJOPJMPEESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• 别名: 5-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.286151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9494773
• LogD (pH = 7.4): 1.0026561
• Log P: 1.0599316
• 摩尔折射率: 121.9433 cm^3
• 极化性: 38.400986 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: 2.86
• LOG S: -4.27
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4