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

• ChemBase编号: 423249
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C21H22N2O2/c1-14-6-5-11-22-19(14)18-10-4-9-16-12-17(25-20(16)18)13-23-21(24)15-7-2-3-8-15/h4-7,9-11,17H,2-3,8,12-13H2,1H3,(H,23,24)
• InChIKey: OMGNYDXVGLIGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7668326
• LogD (pH = 7.4): 3.7850018
• Log P: 3.7852387
• 摩尔折射率: 98.0202 cm^3
• 极化性: 38.930164 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: 3.41
• LOG S: -5.83
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4