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

• ChemBase编号: 700762
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(ncc1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-14-11-16-12-15(7-8-18(16)27-14)20-21-9-10-25(20)13-19-22-23-24-26(19)17-5-3-2-4-6-17/h2-10,12,14H,11,13H2,1H3
• InChIKey: OXOQIXUYKNATMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6388373
• LogD (pH = 7.4): 3.2154346
• Log P: 3.2370782
• 摩尔折射率: 114.0772 cm^3
• 极化性: 39.48191 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.79
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4