methyl (2S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 373948
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H26N2O4/c1-12-10-18(24-4)13(2)9-15(12)19-21-16(14(3)26-19)11-22-8-6-7-17(22)20(23)25-5/h9-10,17H,6-8,11H2,1-5H3/t17-/m0/s1
• InChIKey: ZXWWNJPARUGPMW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6966422
• LogD (pH = 7.4): 3.2582335
• Log P: 3.27314
• 摩尔折射率: 109.7248 cm^3
• 极化性: 38.845943 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.37
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4