N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

• ChemBase编号: 773284
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CC1=C(CCC1=O)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H22N2O2S/c1-14-19(25-13-21-14)10-11-22(2)20(24)12-17-16(8-9-18(17)23)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: VXGRIDXRMSJEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.212273
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6530433
• LogD (pH = 7.4): 2.653367
• Log P: 2.6533713
• 摩尔折射率: 100.4178 cm^3
• 极化性: 38.25129 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6