(2S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 523397
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C18H19F2N3O4/c1-2-21-17(24)15-7-4-8-23(15)18(25)14-9-11(27-22-14)10-26-16-12(19)5-3-6-13(16)20/h3,5-6,9,15H,2,4,7-8,10H2,1H3,(H,21,24)/t15-/m0/s1
• InChIKey: OSABECNGQTUWGH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.297675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6631193
• LogD (pH = 7.4): 1.6631192
• Log P: 1.6631193
• 摩尔折射率: 92.2243 cm^3
• 极化性: 34.228016 Å^3
• 极化表面积: 84.67 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: -0.82
• LOG S: -2.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6