2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 348404
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1occc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C26H27N3O5/c1-28(19-22-11-6-14-34-22)23(30)16-26(20-8-3-2-4-9-20)17-24(31)29(25(26)32)13-7-15-33-21-10-5-12-27-18-21/h2-6,8-12,14,18H,7,13,15-17,19H2,1H3
• InChIKey: PFXKIUKMADLCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4289445
• LogD (pH = 7.4): 1.4978298
• Log P: 1.4988022
• 摩尔折射率: 124.4948 cm^3
• 极化性: 48.198093 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.48
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 10