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

• ChemBase编号: 357185
• 分子式: C24H19FN2O2S
• 平均质量: 418.4832632
• 单一同位素质量: 418.11512708
• SMILES: c12c(cc(c3cc4c(nc3)cccc4)cc2F)CC(O1)CNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H19FN2O2S/c25-21-11-17(19-8-16-3-1-2-4-22(16)26-12-19)9-18-10-20(29-24(18)21)13-27-23(28)7-15-5-6-30-14-15/h1-6,8-9,11-12,14,20H,7,10,13H2,(H,27,28)
• InChIKey: RUMXJQXXEBKGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.689639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4852586
• LogD (pH = 7.4): 4.4992747
• Log P: 4.499457
• 摩尔折射率: 113.9962 cm^3
• 极化性: 46.14052 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.97
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5