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

• ChemBase编号: 853951
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H24N2O5/c1-12-14(11-21-9-5-6-15(21)19(22)25-4)20-18(26-12)13-7-8-16(23-2)17(10-13)24-3/h7-8,10,15H,5-6,9,11H2,1-4H3/t15-/m0/s1
• InChIKey: QQEMJYYKLMMTIG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(3,4-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): 1.5370716
• LogD (pH = 7.4): 2.0748348
• Log P: 2.088626
• 摩尔折射率: 106.1056 cm^3
• 极化性: 37.85417 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: 2.29
• LOG S: -2.22
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4