N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 746734
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H18FN3O3/c1-10-16(11(2)24-20-10)17(23)19-14-7-15(22)21(9-14)8-12-4-3-5-13(18)6-12/h3-6,14H,7-9H2,1-2H3,(H,19,23)
• InChIKey: XXGDJCXDOOHUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.435838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8538524
• LogD (pH = 7.4): 0.85386133
• Log P: 0.8538618
• 摩尔折射率: 86.1461 cm^3
• 极化性: 31.733776 Å^3
• 极化表面积: 75.44 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: 1.57
• LOG S: -3.61
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4