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

• ChemBase编号: 546558
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CN(C)C)sc(cc1)C(=O)C
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H21FN2O3S/c1-11(23)16-4-5-17(26-16)15-8-13(20)6-12-7-14(25-19(12)15)9-21-18(24)10-22(2)3/h4-6,8,14H,7,9-10H2,1-3H3,(H,21,24)
• InChIKey: GMTYYTWVWBWVSY-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-(dimethylamino)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.229823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09275819
• LogD (pH = 7.4): 1.7307676
• Log P: 2.0857537
• 摩尔折射率: 98.753 cm^3
• 极化性: 38.93374 Å^3
• 极化表面积: 58.64 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: 3.2
• LOG S: -3.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5