2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 490579
• 分子式: C22H22F3N3O4
• 平均质量: 449.4229896
• 单一同位素质量: 449.15624086
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1onc(c1)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O4/c1-13-8-17(32-26-13)12-27(2)18(29)10-21(11-19(30)28(20(21)31)16-6-7-16)14-4-3-5-15(9-14)22(23,24)25/h3-5,8-9,16H,6-7,10-12H2,1-2H3
• InChIKey: GIHSZXXOAJKHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.577637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7115439
• LogD (pH = 7.4): 1.7115482
• Log P: 1.7115483
• 摩尔折射率: 107.9391 cm^3
• 极化性: 40.20684 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -5.46
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6