(2S)-4,4-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564137
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H]1CC(CN1)(F)F)C)c1ccccc1
• Canonical SMILES: CN(C(=O)[C@H]1NCC(C1)(F)F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H17F2N3O2/c1-21(15(22)14-8-16(17,18)10-19-14)9-12-7-13(20-23-12)11-5-3-2-4-6-11/h2-7,14,19H,8-10H2,1H3/t14-/m0/s1
• InChIKey: YVQIBYIQQMGWAK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4,4-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-4,4-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 4,4-difluoro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-L-prolinamide

理论计算性质

JChem

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.820562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9900807
• LogD (pH = 7.4): 1.9333996
• Log P: 1.9789869
• 摩尔折射率: 79.986 cm^3
• 极化性: 31.592537 Å^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.85