1-[1-(4-methanesulfonylphenyl)ethyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase编号: 479109
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(n(C(c2ccc(S(=O)(=O)C)cc2)C)ccn1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H20N2O4S/c1-13-10-18-19(26-12-25-18)11-17(13)20-21-8-9-22(20)14(2)15-4-6-16(7-5-15)27(3,23)24/h4-11,14H,12H2,1-3H3
• InChIKey: BKNGEBDZZVUZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazole
• 别名: 2-(6-methyl-1,3-benzodioxol-5-yl)-1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.70572
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6530826
• LogD (pH = 7.4): 3.2021017
• Log P: 3.2212336
• 摩尔折射率: 112.8542 cm^3
• 极化性: 40.80791 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 4