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

• ChemBase编号: 323692
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H24N2O5/c1-12-15(11-21-9-5-6-16(21)19(22)25-4)20-18(26-12)14-10-13(23-2)7-8-17(14)24-3/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m0/s1
• InChIKey: WFUCQERCWDUZNP-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5777681
• LogD (pH = 7.4): 2.0765276
• Log P: 2.088626
• 摩尔折射率: 106.1056 cm^3
• 极化性: 37.858852 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: 2.08
• LOG S: -2.24
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4