5-(3,4-difluorophenoxymethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 401534
• 分子式: C22H22F2N2O4
• 平均质量: 416.4178864
• 单一同位素质量: 416.15476363
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H22F2N2O4/c1-14(2)29-16-5-3-15(4-6-16)9-10-25-22(27)21-12-18(30-26-21)13-28-17-7-8-19(23)20(24)11-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)
• InChIKey: ANRUGLFCULTMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-[2-(4-isopropoxyphenyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.199011
• LogD (pH = 7.4): 4.199004
• Log P: 4.199011
• 摩尔折射率: 107.4874 cm^3
• 极化性: 40.17227 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.8
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8