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

• ChemBase编号: 337703
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C20H20N2O2/c23-20(14-5-1-2-6-14)22-13-17-11-15-7-3-9-18(19(15)24-17)16-8-4-10-21-12-16/h3-5,7-10,12,17H,1-2,6,11,13H2,(H,22,23)
• InChIKey: WLFHBNQNTQDYLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.84217
• LogD (pH = 7.4): 2.8853803
• Log P: 2.885967
• 摩尔折射率: 93.351 cm^3
• 极化性: 37.16185 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: 3.0
• LOG S: -5.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4