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

• ChemBase编号: 531644
• 分子式: C24H22FNO3S
• 平均质量: 423.4997832
• 单一同位素质量: 423.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCc2ccccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO3S/c1-15(27)21-8-9-22(30-21)20-13-18(25)11-17-12-19(29-24(17)20)14-26-23(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,19H,7,10,12,14H2,1H3,(H,26,28)
• InChIKey: UJNJOHKRBMGZOJ-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}-3-phenylpropanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylpropanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.48556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4731636
• LogD (pH = 7.4): 4.4731636
• Log P: 4.4731636
• 摩尔折射率: 114.6469 cm^3
• 极化性: 45.138 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.99
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7