4-(4-ethoxy-3-methylphenyl)-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanamide

• ChemBase编号: 509120
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(snn1)CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-5-25-16-8-6-14(10-13(16)4)15(23)7-9-18(24)20-11-17-19(12(2)3)21-22-26-17/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,20,24)
• InChIKey: UFYNDCGRJNYTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.4744625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3055894
• LogD (pH = 7.4): 3.30559
• Log P: 3.3055902
• 摩尔折射率: 102.8136 cm^3
• 极化性: 38.916046 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 9