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

• ChemBase编号: 424026
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)OC)CCCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-8-4-5-9-15(13)18-20-16(14(2)24-18)12-21-11-7-6-10-17(21)19(22)23-3/h4-5,8-9,17H,6-7,10-12H2,1-3H3
• InChIKey: NQALWQPFBCPQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[5-methyl-2-(2-methylphenyl)-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): 2.8697972
• LogD (pH = 7.4): 3.3505883
• Log P: 3.3619585
• 摩尔折射率: 102.8214 cm^3
• 极化性: 36.40255 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: 3.32
• LOG S: -3.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4