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

• ChemBase编号: 447538
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: n1c(oc(c1CN1CC(NC(=O)C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O2/c1-10-16(9-22-4-3-15(8-22)20-11(2)23)21-17(24-10)12-5-13(18)7-14(19)6-12/h5-7,15H,3-4,8-9H2,1-2H3,(H,20,23)
• InChIKey: JCUICXCZABZTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14569393
• LogD (pH = 7.4): 1.2554733
• Log P: 1.4178059
• 摩尔折射率: 95.4322 cm^3
• 极化性: 32.643612 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4