3-{[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 556656
• 分子式: C21H21FN2O2S
• 平均质量: 384.4670432
• 单一同位素质量: 384.13077714
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)F)CC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1cc(F)cc(c1)c1n(cnc1c1ccccc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H21FN2O2S/c1-15-9-18(11-19(22)10-15)21-20(17-5-3-2-4-6-17)23-14-24(21)12-16-7-8-27(25,26)13-16/h2-6,9-11,14,16H,7-8,12-13H2,1H3
• InChIKey: KVVMPIQUUBZQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-(3-fluoro-5-methylphenyl)-4-phenylimidazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0037239
• LogD (pH = 7.4): 3.228469
• Log P: 3.2325096
• 摩尔折射率: 104.8932 cm^3
• 极化性: 43.105476 Å^3
• 极化表面积: 51.96 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.18
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4