5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 694388
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCCc1[nH]nnn1
• InChI: InChI=1S/C15H16N6O3/c1-22-11-7-10(8-12-14(11)24-9-23-12)15-16-4-6-21(15)5-2-3-13-17-19-20-18-13/h4,6-8H,2-3,5,9H2,1H3,(H,17,18,19,20)
• InChIKey: SHYJWQYTECNCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.0294805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.035495896
• LogD (pH = 7.4): -0.40955722
• Log P: -0.05968454
• 摩尔折射率: 96.8958 cm^3
• 极化性: 32.47982 Å^3
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.22
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 6