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

• ChemBase编号: 733503
• 分子式: C15H17FN2O2S
• 平均质量: 308.3710832
• 单一同位素质量: 308.09947701
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1ccccc1F
• InChI: InChI=1S/C15H17FN2O2S/c1-11-17-14(10-21-11)15(19)18(7-8-20-2)9-12-5-3-4-6-13(12)16/h3-6,10H,7-9H2,1-2H3
• InChIKey: XYVFTNOUSJNVAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2591426
• LogD (pH = 7.4): 2.2591455
• Log P: 2.2591457
• 摩尔折射率: 80.0794 cm^3
• 极化性: 30.095078 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: 1.17
• LOG S: -2.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6