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

• ChemBase编号: 421682
• 分子式: C24H22FNO4S
• 平均质量: 439.4991832
• 单一同位素质量: 439.12535741
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2cc(OC)ccc2)sc(cc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO4S/c1-14(27)21-6-7-22(31-21)20-12-17(25)10-16-11-19(30-24(16)20)13-26-23(28)9-15-4-3-5-18(8-15)29-2/h3-8,10,12,19H,9,11,13H2,1-2H3,(H,26,28)
• InChIKey: LHTOARQELIBRFQ-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}-2-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.330521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8709238
• LogD (pH = 7.4): 3.8709238
• Log P: 3.8709238
• 摩尔折射率: 116.5091 cm^3
• 极化性: 45.82483 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.5
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6