4-ethyl-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 792468
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)c(nc(s1)C)CC
• Canonical SMILES: COCCN(C(=O)c1sc(nc1CC)C)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN2O2S/c1-4-15-16(23-12(2)19-15)17(21)20(9-10-22-3)11-13-7-5-6-8-14(13)18/h5-8H,4,9-11H2,1-3H3
• InChIKey: MUQJPVSVWCMIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.837565
• LogD (pH = 7.4): 2.8376398
• Log P: 2.8376408
• 摩尔折射率: 89.4539 cm^3
• 极化性: 33.67734 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7