N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 495023
• 分子式: C15H12F2N4O3S
• 平均质量: 366.3425864
• 单一同位素质量: 366.0598177
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C15H12F2N4O3S/c16-9-2-1-3-11(13(9)17)23-6-12-21-10(5-24-12)14(22)19-4-8-7-25-15(18)20-8/h1-3,5,7H,4,6H2,(H2,18,20)(H,19,22)
• InChIKey: AOEZAGRBUAFODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.025974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.589605
• LogD (pH = 7.4): 1.6203218
• Log P: 1.6207379
• 摩尔折射率: 84.6786 cm^3
• 极化性: 31.297897 Å^3
• 极化表面积: 103.27 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: 2
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6