N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 563558
• 分子式: C23H20FN3O3S
• 平均质量: 437.4866032
• 单一同位素质量: 437.12094074
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C23H20FN3O3S/c1-14(16-5-8-20-21(11-16)30-10-9-29-20)26(2)22(28)19-13-31-23-25-18(12-27(19)23)15-3-6-17(24)7-4-15/h3-8,11-14H,9-10H2,1-2H3
• InChIKey: CUGPUKAYEFZKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8395991
• LogD (pH = 7.4): 3.8411825
• Log P: 3.8412025
• 摩尔折射率: 127.2311 cm^3
• 极化性: 44.86002 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.92
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4