N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide

• ChemBase编号: 711234
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-3-4-10-18(23)22-13-16-12-15-8-5-9-17(20(15)24-16)19-14(2)7-6-11-21-19/h3,5-9,11,16H,1,4,10,12-13H2,2H3,(H,22,23)
• InChIKey: GXUSCAXTIRIFJE-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}pent-4-enamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.657117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5331974
• LogD (pH = 7.4): 3.5513659
• Log P: 3.5516028
• 摩尔折射率: 94.4161 cm^3
• 极化性: 37.822067 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6