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

• ChemBase编号: 661166
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: c1(CN(C(=O)CCc2c(ncs2)C)C)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCc1scnc1C)C)Cl
• InChI: InChI=1S/C17H21ClN2O2S/c1-4-22-15-6-5-14(18)9-13(15)10-20(3)17(21)8-7-16-12(2)19-11-23-16/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: DRXJHSXCCSCEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1458957
• LogD (pH = 7.4): 3.146225
• Log P: 3.146229
• 摩尔折射率: 93.9494 cm^3
• 极化性: 36.115177 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: 3.07
• LOG S: -4.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7