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

• ChemBase编号: 726629
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)c1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1ccc2c(c1)OCCO2)c1[nH]nnn1
• InChI: InChI=1S/C19H16N6O2/c1-12-2-3-13(18-21-23-24-22-18)10-15(12)25-7-6-20-19(25)14-4-5-16-17(11-14)27-9-8-26-16/h2-7,10-11H,8-9H2,1H3,(H,21,22,23,24)
• InChIKey: YIAUZHPZEYOLAE-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]-4-methylphenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-4-methylphenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-4-methylphenyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2933593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5584242
• LogD (pH = 7.4): 1.4595064
• Log P: 1.645182
• 摩尔折射率: 132.4688 cm^3
• 极化性: 39.080544 Å^3
• 极化表面积: 90.74 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: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.64
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 3