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

• ChemBase编号: 669960
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)CCC)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-4-5-17-19-16(13-23-17)18(21)20(10-11-22-3)12-15-8-6-14(2)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: WFXGFFKNLKVBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-2-propyl-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): 3.7749674
• LogD (pH = 7.4): 3.7749696
• Log P: 3.7749696
• 摩尔折射率: 94.1321 cm^3
• 极化性: 35.810383 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.88
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8