4-(4-ethoxy-3-methylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-oxobutanamide

• ChemBase编号: 349822
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(csc1CC)CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1csc(n1)CC
• InChI: InChI=1S/C19H24N2O3S/c1-4-19-21-15(12-25-19)11-20-18(23)9-7-16(22)14-6-8-17(24-5-2)13(3)10-14/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H,20,23)
• InChIKey: JSBVEFPSBDFPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.64541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.772613
• LogD (pH = 7.4): 2.7733762
• Log P: 2.773386
• 摩尔折射率: 98.6924 cm^3
• 极化性: 37.905445 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.67
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 9