N-[3-(2-ethoxyphenyl)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 839935
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-5-23-16-11-7-6-9-15(16)10-8-12-20-18(22)17-14(4)21-19(24-17)13(2)3/h6-7,9,11,13H,5,8,10,12H2,1-4H3,(H,20,22)
• InChIKey: KXKHRYAXIPJVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyphenyl)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyphenyl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2-ethoxyphenyl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9935331
• LogD (pH = 7.4): 3.99359
• Log P: 3.993591
• 摩尔折射率: 98.4396 cm^3
• 极化性: 37.632984 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 4.15
• LOG S: -5.27
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8