N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 386636
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1=CCCC1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)C1=CCCC1
• InChI: InChI=1S/C21H22N2O2/c1-14-10-16-12-17(13-23-21(24)15-6-2-3-7-15)25-20(16)18(11-14)19-8-4-5-9-22-19/h4-6,8-11,17H,2-3,7,12-13H2,1H3,(H,23,24)
• InChIKey: VGVAOAWNNCJJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.55257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7791817
• LogD (pH = 7.4): 3.785162
• Log P: 3.7852387
• 摩尔折射率: 98.0202 cm^3
• 极化性: 38.929726 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4