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

• ChemBase编号: 736423
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-16-20(15-25-13-7-12-21(25)23(26)27-2)24-22(28-16)17-8-6-11-19(14-17)29-18-9-4-3-5-10-18/h3-6,8-11,14,21H,7,12-13,15H2,1-2H3/t21-/m0/s1
• InChIKey: ZTFMIEWPEWFRIZ-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3493712
• LogD (pH = 7.4): 3.890319
• Log P: 3.9042556
• 摩尔折射率: 119.42 cm^3
• 极化性: 43.125538 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.17
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6