2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 558240
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C17H23N3O2S/c1-3-15-18-12(2)16(22-15)17(21)19-13-6-8-20(9-7-13)11-14-5-4-10-23-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,21)
• InChIKey: TZPQTPWNPUMUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2658519
• LogD (pH = 7.4): 0.49880743
• Log P: 1.528586
• 摩尔折射率: 91.2327 cm^3
• 极化性: 34.640465 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5