2-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 401833
• 分子式: C12H18FN3O2
• 平均质量: 255.2886232
• 单一同位素质量: 255.13830505
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(oc1C(=O)NC[C@@H]1C[C@@H](CN1)F)CC
• InChI: InChI=1S/C12H18FN3O2/c1-3-10-16-7(2)11(18-10)12(17)15-6-9-4-8(13)5-14-9/h8-9,14H,3-6H2,1-2H3,(H,15,17)/t8-,9-/m0/s1
• InChIKey: XOCWIQBHCIWNSD-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.924361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2943072
• LogD (pH = 7.4): -1.7745225
• Log P: -0.2910193
• 摩尔折射率: 63.8405 cm^3
• 极化性: 24.337074 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.79
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4