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

• ChemBase编号: 315395
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C19H19FN2O2/c1-2-3-4-18(23)22-12-14-11-16-17(20)6-5-15(19(16)24-14)13-7-9-21-10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,22,23)
• InChIKey: KRSFAIWPKCJSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.787032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.736963
• LogD (pH = 7.4): 2.7942386
• Log P: 2.795033
• 摩尔折射率: 89.9633 cm^3
• 极化性: 35.667202 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: 2.99
• LOG S: -4.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6