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

• ChemBase编号: 846264
• 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)CN1[C@H](C(=O)OC)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H26N2O5/c1-12-17(24-3)9-8-14(18(12)25-4)19-21-15(13(2)27-19)11-22-10-6-7-16(22)20(23)26-5/h8-9,16H,6-7,10-11H2,1-5H3/t16-/m0/s1
• InChIKey: FTBXCKFMMLNQGZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.58
• LOG S: -2.8
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.0745678
• LogD (pH = 7.4): 2.589276
• Log P: 2.6020474
• 摩尔折射率: 111.1468 cm^3
• 极化性: 39.61928 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
• 质子受体: 5
• 质子供体: 0