N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 536934
• 分子式: C26H24FNO5S
• 平均质量: 481.5358632
• 单一同位素质量: 481.13592209
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCC(=O)c2ccc(cc2)OC)sc(cc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H24FNO5S/c1-15(29)23-8-9-24(34-23)21-13-18(27)11-17-12-20(33-26(17)21)14-28-25(31)10-7-22(30)16-3-5-19(32-2)6-4-16/h3-6,8-9,11,13,20H,7,10,12,14H2,1-2H3,(H,28,31)
• InChIKey: BHXOZKOXWBAEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.2024145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6156857
• LogD (pH = 7.4): 3.6156857
• Log P: 3.6156857
• 摩尔折射率: 126.4976 cm^3
• 极化性: 49.577316 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.45
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8