1-[(5-ethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 681341
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H25N3O3/c1-2-17-11-12-19(28-17)16-26-14-6-9-21(26)23(27)25-20-8-3-4-10-22(20)29-18-7-5-13-24-15-18/h3-5,7-8,10-13,15,21H,2,6,9,14,16H2,1H3,(H,25,27)
• InChIKey: WLKOSXVGTXCOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0638838
• LogD (pH = 7.4): 3.3932016
• Log P: 3.5096266
• 摩尔折射率: 112.3974 cm^3
• 极化性: 42.863544 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.01
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6