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

• ChemBase编号: 368719
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H24N2O4/c1-12-10-14(7-8-17(12)23-3)18-20-15(13(2)25-18)11-21-9-5-6-16(21)19(22)24-4/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m0/s1
• InChIKey: KSJIDHHQVUJZCX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.13
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.08

JChem

• 摩尔折射率: 104.6836 cm^3
• 极化性: 37.08327 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1832626
• LogD (pH = 7.4): 2.744814
• Log P: 2.7597187