4-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-N-propyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 348700
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC)c(nc(s1)C)CC
• Canonical SMILES: CCCN(C(=O)c1sc(nc1CC)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N2O2S/c1-5-11-20(12-14-7-9-15(22-4)10-8-14)18(21)17-16(6-2)19-13(3)23-17/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: NTDRZMCVUDVKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-N-propyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-N-propyl-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-(4-methoxybenzyl)-2-methyl-N-propyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4634972
• LogD (pH = 7.4): 3.4635725
• Log P: 3.4635735
• 摩尔折射率: 93.9298 cm^3
• 极化性: 35.79133 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: 4.03
• LOG S: -5.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7