N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide

• ChemBase编号: 738664
• 分子式: C16H19FN2O2S
• 平均质量: 322.3976632
• 单一同位素质量: 322.11512708
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(c(F)ccc1)OC)C)C
• Canonical SMILES: COc1c(F)cccc1C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H19FN2O2S/c1-9(14-10(2)22-11(3)18-14)19(4)16(20)12-7-6-8-13(17)15(12)21-5/h6-9H,1-5H3
• InChIKey: CUUYNUVYUDPBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0554132
• LogD (pH = 7.4): 3.058655
• Log P: 3.0586965
• 摩尔折射率: 84.8991 cm^3
• 极化性: 31.81945 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4