2,6-difluoro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}benzamide

• ChemBase编号: 721505
• 分子式: C18H13F2N3O2S
• 平均质量: 373.3765264
• 单一同位素质量: 373.06965411
• SMILES: C(=O)(c1c(F)cccc1F)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1c(F)cccc1F)Nc1nccs1
• InChI: InChI=1S/C18H13F2N3O2S/c1-10-11(16(24)23-18-21-8-9-26-18)4-2-7-14(10)22-17(25)15-12(19)5-3-6-13(15)20/h2-9H,1H3,(H,22,25)(H,21,23,24)
• InChIKey: GSUDWIOJUFWLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}benzamide
• 别名: 3-[(2,6-difluorobenzoyl)amino]-2-methyl-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.393386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2988772
• LogD (pH = 7.4): 4.298465
• Log P: 4.2988834
• 摩尔折射率: 97.2807 cm^3
• 极化性: 34.56908 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4