N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 646538
• 分子式: C22H18FN3O3S2
• 平均质量: 455.5250232
• 单一同位素质量: 455.07736167
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H18FN3O3S2/c1-12(27)18-2-3-19(31-18)17-8-14(23)6-13-7-16(29-21(13)17)10-24-20(28)9-15-11-26-4-5-30-22(26)25-15/h2-6,8,11,16H,7,9-10H2,1H3,(H,24,28)
• InChIKey: NTXIEAQEMDBLNQ-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-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.140281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2208128
• LogD (pH = 7.4): 3.2342758
• Log P: 3.2344503
• 摩尔折射率: 127.1283 cm^3
• 极化性: 45.008038 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6