N-ethyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 847755
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NCC)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O3/c1-4-21-18(24)13-7-8-23(10-13)11-17-12(2)26-19(22-17)15-6-5-14(25-3)9-16(15)20/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,21,24)
• InChIKey: OABBSFKWNPEVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7781518
• LogD (pH = 7.4): 0.98779374
• Log P: 1.705359
• 摩尔折射率: 106.8132 cm^3
• 极化性: 37.29108 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6