N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 583160
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nocc1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H26N4O4/c1-17-7-4-5-9-20(17)25(13-22(30)28(3)18(2)21-10-12-33-27-21)14-23(31)29(24(25)32)16-19-8-6-11-26-15-19/h4-12,15,18H,13-14,16H2,1-3H3
• InChIKey: FEKUWFHZAULBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9154437
• LogD (pH = 7.4): 1.9862202
• Log P: 1.9872222
• 摩尔折射率: 121.7538 cm^3
• 极化性: 46.557434 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.02
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7