2,5-difluoro-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 611290
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N(Cc1csc(n1)C(C)C)C)F
• InChI: InChI=1S/C15H16F2N2OS/c1-9(2)14-18-11(8-21-14)7-19(3)15(20)12-6-10(16)4-5-13(12)17/h4-6,8-9H,7H2,1-3H3
• InChIKey: JVAWCGRJPQKXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 2,5-difluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide
• 别名: 2,5-difluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3873725
• LogD (pH = 7.4): 3.3879592
• Log P: 3.3879669
• 摩尔折射率: 78.3035 cm^3
• 极化性: 29.102436 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4