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

• ChemBase编号: 466175
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)OC)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H26N2O5/c1-13-16(12-22-10-6-5-7-17(22)20(23)26-4)21-19(27-13)15-9-8-14(24-2)11-18(15)25-3/h8-9,11,17H,5-7,10,12H2,1-4H3
• InChIKey: BUSIGJXNLYOYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1012642
• LogD (pH = 7.4): 2.5239744
• Log P: 2.5331948
• 摩尔折射率: 110.7066 cm^3
• 极化性: 39.693295 Å^3
• 极化表面积: 74.03 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.47
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4