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

• ChemBase编号: 734643
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H21FN2O4/c1-11-15(10-21-8-4-5-16(21)18(22)24-3)20-17(25-11)13-9-12(23-2)6-7-14(13)19/h6-7,9,16H,4-5,8,10H2,1-3H3/t16-/m0/s1
• InChIKey: NAALXGBVZMETEC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(2-fluoro-5-methoxyphenyl)-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): 1.8990074
• LogD (pH = 7.4): 2.3777115
• Log P: 2.3889992
• 摩尔折射率: 99.8588 cm^3
• 极化性: 35.033226 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: 2.81
• LOG S: -2.52
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4