5-(3,4-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 859189
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N4O3/c1-2-23-6-5-20-16(23)9-21-17(24)15-8-12(26-22-15)10-25-11-3-4-13(18)14(19)7-11/h3-8H,2,9-10H2,1H3,(H,21,24)
• InChIKey: JFMASPVADGMFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[(1-ethylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.099528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2924104
• LogD (pH = 7.4): 1.8129386
• Log P: 1.8298184
• 摩尔折射率: 89.0289 cm^3
• 极化性: 32.67339 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.91
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6