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

• ChemBase编号: 728443
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(onc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O3/c1-11-16(12(2)25-21-11)8-17(23)20-15-7-18(24)22(10-15)9-13-4-3-5-14(19)6-13/h3-6,15H,7-10H2,1-2H3,(H,20,23)
• InChIKey: JNFJVRHUEZWUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8339797
• LogD (pH = 7.4): 0.8340265
• Log P: 0.8340272
• 摩尔折射率: 90.1975 cm^3
• 极化性: 33.755848 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5