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

• ChemBase编号: 496374
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(onc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1c(C)noc1C
• InChI: InChI=1S/C19H22FN3O3/c1-12-17(13(2)26-22-12)6-7-18(24)21-16-9-19(25)23(11-16)10-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,24)
• InChIKey: STZJHMBQXSEGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2785419
• LogD (pH = 7.4): 1.2785951
• Log P: 1.2785958
• 摩尔折射率: 94.7985 cm^3
• 极化性: 35.584793 Å^3
• 极化表面积: 75.44 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: 1.69
• LOG S: -3.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6