methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 415891
• 分子式: C18H19ClN2O5
• 平均质量: 378.80686
• 单一同位素质量: 378.0982494
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H19ClN2O5/c1-10-13(8-21-5-3-4-14(21)18(22)23-2)20-17(26-10)11-6-15-16(7-12(11)19)25-9-24-15/h6-7,14H,3-5,8-9H2,1-2H3/t14-/m0/s1
• InChIKey: DVJAQGHHRYSXLQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-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): 2.1264837
• LogD (pH = 7.4): 2.619389
• Log P: 2.6312468
• 摩尔折射率: 103.7509 cm^3
• 极化性: 37.229595 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.17
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4