(2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 369142
• 分子式: C16H15F2N3O4
• 平均质量: 351.3048064
• 单一同位素质量: 351.10306242
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F2N3O4/c17-9-3-4-14(11(18)6-9)24-8-10-7-12(20-25-10)16(23)21-5-1-2-13(21)15(19)22/h3-4,6-7,13H,1-2,5,8H2,(H2,19,22)/t13-/m0/s1
• InChIKey: MDFKHCVPWUDZGU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.676612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0826353
• LogD (pH = 7.4): 1.0826353
• Log P: 1.0826353
• 摩尔折射率: 82.579 cm^3
• 极化性: 30.60638 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.14
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5