N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 485806
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nc([nH]c1C)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-3-20(14-9-10-24(22,23)11-14)17(21)15-12(2)18-16(19-15)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,18,19)
• InChIKey: LTMXXGQPGQCHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Log P: 0.89984167
• 摩尔折射率: 103.0635 cm^3
• 极化性: 36.519115 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.564082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8936598
• LogD (pH = 7.4): 0.8995022

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1