N-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 527473
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c(ccs1)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H23N3O2S/c1-11-6-9-23-16(11)17-19-15(12(2)22-17)10-20-7-4-14(5-8-20)18-13(3)21/h6,9,14H,4-5,7-8,10H2,1-3H3,(H,18,21)
• InChIKey: MURVHDZSFGRXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.426285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21659496
• LogD (pH = 7.4): 1.2714738
• Log P: 1.4829313
• 摩尔折射率: 101.7959 cm^3
• 极化性: 35.523335 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4