N-[2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 366506
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: n1c(oc(c1Cn1cnc(c1)CCNC(=O)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H18F2N4O2/c1-11-17(9-24-8-16(22-10-24)3-4-21-12(2)25)23-18(26-11)13-5-14(19)7-15(20)6-13/h5-8,10H,3-4,9H2,1-2H3,(H,21,25)
• InChIKey: VFGSSBTUOABEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazol-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.316894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9161876
• LogD (pH = 7.4): 1.567511
• Log P: 1.5991234
• 摩尔折射率: 101.4878 cm^3
• 极化性: 34.518837 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6