N-{[(2S,4S)-4-fluoro-1-(5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]methyl}-4-propylbenzamide

• ChemBase编号: 358078
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)c1ccc(cc1)CCC)c1c(onc1)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnoc1C)F
• InChI: InChI=1S/C20H24FN3O3/c1-3-4-14-5-7-15(8-6-14)19(25)22-10-17-9-16(21)12-24(17)20(26)18-11-23-27-13(18)2/h5-8,11,16-17H,3-4,9-10,12H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: ILMYPXJBNGGTIX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]methyl}-4-propylbenzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]methyl}-4-propylbenzamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(5-methylisoxazol-4-yl)carbonyl]pyrrolidin-2-yl}methyl)-4-propylbenzamide

理论计算性质

JChem

• Acid pKa: 15.187862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3228989
• LogD (pH = 7.4): 2.3228996
• Log P: 2.3228996
• 摩尔折射率: 100.6658 cm^3
• 极化性: 37.038914 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6