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

• ChemBase编号: 457807
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-16-20(15-25-14-6-9-21(25)23(26)27-2)24-22(28-16)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3/t21-/m0/s1
• InChIKey: CSMCGCSCNKHNCH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(4-biphenylyl)-5-methyl-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): 3.4799752
• LogD (pH = 7.4): 4.0365286
• Log P: 4.0511937
• 摩尔折射率: 118.3154 cm^3
• 极化性: 43.774574 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.61
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5