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

• ChemBase编号: 477326
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CCN(CC)CC)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)CCN(CC)CC
• InChI: InChI=1S/C28H38N4O4/c1-4-30(5-2)17-18-31(6-3)25(33)20-28(23-12-8-7-9-13-23)21-26(34)32(27(28)35)16-11-19-36-24-14-10-15-29-22-24/h7-10,12-15,22H,4-6,11,16-21H2,1-3H3
• InChIKey: VANYCOAXNLMQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4741441
• LogD (pH = 7.4): 0.1819962
• Log P: 1.8031508
• 摩尔折射率: 139.7562 cm^3
• 极化性: 54.295982 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.56
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 10