2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 366322
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CC(=C)C)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C26H31N3O4/c1-4-28(19-20(2)3)23(30)16-26(21-10-6-5-7-11-21)17-24(31)29(25(26)32)14-9-15-33-22-12-8-13-27-18-22/h5-8,10-13,18H,2,4,9,14-17,19H2,1,3H3
• InChIKey: NENKDYKCDUHHQS-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-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9756435
• LogD (pH = 7.4): 2.044529
• Log P: 2.0455015
• 摩尔折射率: 125.6846 cm^3
• 极化性: 48.84503 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.32
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10