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

• ChemBase编号: 464370
• 分子式: C20H21FN2O4S
• 平均质量: 404.4551432
• 单一同位素质量: 404.12060638
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCNC(=O)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)CCNC(=O)C
• InChI: InChI=1S/C20H21FN2O4S/c1-11(24)17-3-4-18(28-17)16-9-14(21)7-13-8-15(27-20(13)16)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NDTLFMPDGXOLGE-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-acetamidopropanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.323949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3259846
• LogD (pH = 7.4): 1.3259846
• Log P: 1.3259847
• 摩尔折射率: 102.8269 cm^3
• 极化性: 40.497864 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.42
• LOG S: -4.93
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7