2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 363748
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(C(c2cn(nc2)C)C)ccn1)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1nccn1C(c1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12(13-10-20-21(2)11-13)22-5-4-19-18(22)14-8-16-17(9-15(14)23-3)25-7-6-24-16/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: PMOHRIOUBTVJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methylpyrazol-4-yl)ethyl]imidazole
• 别名: 4-{1-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.621064
• LogD (pH = 7.4): 2.0178404
• Log P: 2.0275915
• 摩尔折射率: 114.3665 cm^3
• 极化性: 36.00684 Å^3
• 极化表面积: 63.33 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: 1.4
• LOG S: -2.88
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 4