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

• ChemBase编号: 480367
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H24N2O4/c1-14-18(13-24-12-6-9-19(24)22(25)27-3)23-21(28-14)17-10-11-20(26-2)16-8-5-4-7-15(16)17/h4-5,7-8,10-11,19H,6,9,12-13H2,1-3H3/t19-/m0/s1
• InChIKey: HBNQUKANRNLUOA-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5733066
• LogD (pH = 7.4): 3.216519
• Log P: 3.235774
• 摩尔折射率: 116.0926 cm^3
• 极化性: 42.82888 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.55
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4