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

• ChemBase编号: 626543
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)11-23-13-20-10-16(23)12-22-6-5-21-19(22)15-3-4-17-18(9-15)25-8-7-24-17/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
• InChIKey: CRTIKMSJLXTWSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.516419
• LogD (pH = 7.4): 2.508837
• Log P: 2.6103382
• 摩尔折射率: 106.0543 cm^3
• 极化性: 37.165066 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.74
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5