methyl (2S)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 497249
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O6/c1-11-13(9-21-6-4-5-14(21)19(22)24-3)20-18(27-11)12-7-15(23-2)17-16(8-12)25-10-26-17/h7-8,14H,4-6,9-10H2,1-3H3/t14-/m0/s1
• InChIKey: VZTFTIHIWLBZTO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(7-methoxy-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-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(7-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3347067
• LogD (pH = 7.4): 1.856454
• Log P: 1.8695308
• 摩尔折射率: 105.4093 cm^3
• 极化性: 37.840786 Å^3
• 极化表面积: 83.26 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: 8
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.75
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 4