N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 601531
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: n1c(CC(=O)N(Cc2c(ccc(c2)Cl)OCC)C)csc1C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)Cc1csc(n1)C)C)Cl
• InChI: InChI=1S/C16H19ClN2O2S/c1-4-21-15-6-5-13(17)7-12(15)9-19(3)16(20)8-14-10-22-11(2)18-14/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: KZJGDHGWQJUVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9454086
• LogD (pH = 7.4): 2.9467487
• Log P: 2.946766
• 摩尔折射率: 88.8875 cm^3
• 极化性: 34.28219 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: 2.79
• LOG S: -4.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6