1-(furan-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 556999
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-21(19-7-4-11-24(19)14-16-9-12-26-15-16)23-18-6-1-2-8-20(18)27-17-5-3-10-22-13-17/h1-3,5-6,8-10,12-13,15,19H,4,7,11,14H2,(H,23,25)
• InChIKey: DRVFQZVIOCOTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-furylmethyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5383424
• LogD (pH = 7.4): 2.7768657
• Log P: 2.8675418
• 摩尔折射率: 102.8462 cm^3
• 极化性: 39.257217 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.88
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6