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

• ChemBase编号: 606827
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1cscc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C18H24N2O3S/c1-3-22-17(21)10-15-6-4-5-8-20(15)11-16-13(2)23-18(19-16)14-7-9-24-12-14/h7,9,12,15H,3-6,8,10-11H2,1-2H3
• InChIKey: PQOCOPRSWVNJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8875793
• LogD (pH = 7.4): 2.5934129
• Log P: 3.0706105
• 摩尔折射率: 104.2589 cm^3
• 极化性: 37.002747 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5