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

• ChemBase编号: 650462
• 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)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H26N4O4/c1-18(21-12-15-33-27-21)28(2)22(30)16-25(19-8-4-3-5-9-19)17-23(31)29(24(25)32)14-11-20-10-6-7-13-26-20/h3-10,12-13,15,18H,11,14,16-17H2,1-2H3
• InChIKey: IZSPKQKCGBJNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604528
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7483536
• LogD (pH = 7.4): 1.7917016
• Log P: 1.7922854
• 摩尔折射率: 120.8898 cm^3
• 极化性: 46.6353 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.45
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8