N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 605722
• 分子式: C13H10F3N3O3S
• 平均质量: 345.2970096
• 单一同位素质量: 345.03949686
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nc([nH]c3cc2)C(F)(F)F)C=C1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H10F3N3O3S/c14-13(15,16)12-18-9-2-1-7(5-10(9)19-12)11(20)17-8-3-4-23(21,22)6-8/h1-5,8H,6H2,(H,17,20)(H,18,19)
• InChIKey: FCEQHNXEVPKCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.742519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6850786
• LogD (pH = 7.4): 0.6685707
• Log P: 0.6854621
• 摩尔折射率: 74.8556 cm^3
• 极化性: 29.318005 Å^3
• 极化表面积: 91.92 Å^2