N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 756657
• 分子式: C23H19F2N3O2S
• 平均质量: 439.4776664
• 单一同位素质量: 439.1166043
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(cc(c3cc(c(cc3)C)F)cc2F)C1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C23H19F2N3O2S/c1-13-2-3-14(8-19(13)24)15-6-16-7-18(30-22(16)20(25)9-15)11-26-21(29)10-17-12-28-4-5-31-23(28)27-17/h2-6,8-9,12,18H,7,10-11H2,1H3,(H,26,29)
• InChIKey: CLCYPYMRFIXNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-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-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-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: 14.20791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.409802
• LogD (pH = 7.4): 4.4231653
• Log P: 4.4233384
• 摩尔折射率: 125.3091 cm^3
• 极化性: 43.980896 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5