methyl 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 819077
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)OC)CCCC1)c1cscc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C16H20N2O3S/c1-11-13(17-15(21-11)12-6-8-22-10-12)9-18-7-4-3-5-14(18)16(19)20-2/h6,8,10,14H,3-5,7,9H2,1-2H3
• InChIKey: JAVHDPOLYGOIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2019672
• LogD (pH = 7.4): 2.619922
• Log P: 2.6289792
• 摩尔折射率: 94.886 cm^3
• 极化性: 33.329464 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4