N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 387860
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(c1nocc1)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O4/c1-17(21-13-14-32-26-21)27(2)22(29)15-25(16-23(30)28(3)24(25)31)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3
• InChIKey: PGKBLTRDNKYTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6142254
• LogD (pH = 7.4): 2.6142254
• Log P: 2.6142254
• 摩尔折射率: 119.3931 cm^3
• 极化性: 47.014515 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.9
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6