N-{2-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 409841
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: S(=O)(=O)(N(CCn1c(c(nc1)c1ccccc1)c1cc2c(OCC2)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1cnc(c1c1ccc2c(c1)CCO2)c1ccccc1
• InChI: InChI=1S/C21H23N3O3S/c1-23(28(2,25)26)11-12-24-15-22-20(16-6-4-3-5-7-16)21(24)18-8-9-19-17(14-18)10-13-27-19/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: TXPKGQGHYWVLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0431216
• LogD (pH = 7.4): 2.296757
• Log P: 2.301549
• 摩尔折射率: 109.3515 cm^3
• 极化性: 45.27103 Å^3
• 极化表面积: 64.43 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: 4.47
• LOG S: -5.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5