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

• ChemBase编号: 474327
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: c1(nc(sc1C)C)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc(sc1C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O2S/c1-11-15(18-12(2)22-11)16(20)19(8-9-21-3)10-13-6-4-5-7-14(13)17/h4-7H,8-10H2,1-3H3
• InChIKey: TUVJBFDNCBCCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-2,5-dimethyl-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): 3.3663347
• LogD (pH = 7.4): 3.366349
• Log P: 3.3663492
• 摩尔折射率: 89.7241 cm^3
• 极化性: 34.03615 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: 2.17
• LOG S: -3.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6