N-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}pyrrolidin-3-yl)-N-ethylacetamide

• ChemBase编号: 556345
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(C(=O)N2CC(N(C(=O)C)CC)CC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC(C1)N(C(=O)C)CC)CC
• InChI: InChI=1S/C20H33N3O3/c1-6-18-16(13-21(7-2)8-3)12-19(26-18)20(25)22-11-10-17(14-22)23(9-4)15(5)24/h12,17H,6-11,13-14H2,1-5H3
• InChIKey: SEFSNJGDHTYVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}pyrrolidin-3-yl)-N-ethylacetamide
• IUPAC传统名: N-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}pyrrolidin-3-yl)-N-ethylacetamide
• 别名: N-(1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}pyrrolidin-3-yl)-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3763475
• LogD (pH = 7.4): 0.39778566
• Log P: 1.25913
• 摩尔折射率: 104.6398 cm^3
• 极化性: 39.590427 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 8