N-methyl-4-oxo-4-phenyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 527143
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(scc1CN(C(=O)CCC(=O)c1ccccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c1-13(2)18-19-15(12-23-18)11-20(3)17(22)10-9-16(21)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: NYHYTVPHUWQHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-4-phenyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-oxo-4-phenylbutanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.957659
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8268957
• LogD (pH = 7.4): 2.8274827
• Log P: 2.8274903
• 摩尔折射率: 91.9106 cm^3
• 极化性: 35.450607 Å^3
• 极化表面积: 50.27 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: 2.47
• LOG S: -3.72
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7