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

• ChemBase编号: 853459
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(oc(c1CN1CCC(CC1)CCNC(=O)C)C)c1sccc1
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H25N3O2S/c1-13-16(20-18(23-13)17-4-3-11-24-17)12-21-9-6-15(7-10-21)5-8-19-14(2)22/h3-4,11,15H,5-10,12H2,1-2H3,(H,19,22)
• InChIKey: IZTBLOVCYHYJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.487761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46507704
• LogD (pH = 7.4): 1.2620634
• Log P: 1.7967255
• 摩尔折射率: 106.2507 cm^3
• 极化性: 37.446712 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6