N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 491974
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C20H20N2O2/c23-20(15-4-1-2-5-15)22-13-17-12-16-6-3-7-18(19(16)24-17)14-8-10-21-11-9-14/h3-4,6-11,17H,1-2,5,12-13H2,(H,22,23)
• InChIKey: JPEJOQCXNLDEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.455056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8335397
• LogD (pH = 7.4): 2.8852558
• Log P: 2.885967
• 摩尔折射率: 93.351 cm^3
• 极化性: 37.15988 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: -5.63
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4