6-(2,3-dihydro-1-benzofuran-7-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 318456
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c2OCCc2ccc1)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1OCC2)NCCCc1ccccn1
• InChI: InChI=1S/C22H21N3O2/c26-22(24-13-4-7-18-6-1-2-12-23-18)17-9-10-20(25-15-17)19-8-3-5-16-11-14-27-21(16)19/h1-3,5-6,8-10,12,15H,4,7,11,13-14H2,(H,24,26)
• InChIKey: WFARNPQMESDYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-7-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.879919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8115022
• LogD (pH = 7.4): 2.8584936
• Log P: 2.8591292
• 摩尔折射率: 103.8011 cm^3
• 极化性: 41.00318 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.74
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6