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

• ChemBase编号: 708904
• 分子式: C21H18ClN5O2S2
• 平均质量: 471.98292
• 单一同位素质量: 471.05904452
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C21H18ClN5O2S2/c1-30-20-23-3-2-17(26-20)12-6-13-7-15(29-19(13)16(22)8-12)10-24-18(28)9-14-11-27-4-5-31-21(27)25-14/h2-6,8,11,15H,7,9-10H2,1H3,(H,24,28)
• InChIKey: SDXJHVSGZSMYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-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-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-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: 14.101066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9839392
• LogD (pH = 7.4): 3.9977226
• Log P: 3.9979012
• 摩尔折射率: 133.6371 cm^3
• 极化性: 47.91371 Å^3
• 极化表面积: 81.41 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -7.39
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5