(2E)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 333964
• 分子式: C26H23FN2O3
• 平均质量: 430.4708232
• 单一同位素质量: 430.16927083
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)/C=C/c1ncccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(/C=C/c1ccccn1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H23FN2O3/c1-16-11-19-13-21(15-29-25(31)9-7-20-5-3-4-10-28-20)32-26(19)23(12-16)22-14-18(17(2)30)6-8-24(22)27/h3-12,14,21H,13,15H2,1-2H3,(H,29,31)/b9-7+
• InChIKey: DEAMXUJZEKTMIQ-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.670916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.135754
• LogD (pH = 7.4): 4.173012
• Log P: 4.1735096
• 摩尔折射率: 121.5034 cm^3
• 极化性: 47.158504 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.54
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6