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

• ChemBase编号: 818559
• 分子式: C16H18F2N2O2S
• 平均质量: 340.3881264
• 单一同位素质量: 340.10570527
• SMILES: n1c(scc1CN(C(=O)c1cc(OC(F)F)ccc1)C)C(C)C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(Cc1csc(n1)C(C)C)C)F
• InChI: InChI=1S/C16H18F2N2O2S/c1-10(2)14-19-12(9-23-14)8-20(3)15(21)11-5-4-6-13(7-11)22-16(17)18/h4-7,9-10,16H,8H2,1-3H3
• InChIKey: MEBWSMLWYZTECL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8710556
• LogD (pH = 7.4): 3.8716424
• Log P: 3.87165
• 摩尔折射率: 84.3428 cm^3
• 极化性: 31.720442 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6