6-(3-chlorophenyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 817271
• 分子式: C22H16ClFN4OS
• 平均质量: 438.9050432
• 单一同位素质量: 438.07173805
• SMILES: n12c(C(=O)N(Cc3[nH]c4c(c3)cc(cc4)F)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H16ClFN4OS/c1-27(10-17-9-14-8-16(24)5-6-18(14)25-17)21(29)20-12-30-22-26-19(11-28(20)22)13-3-2-4-15(23)7-13/h2-9,11-12,25H,10H2,1H3
• InChIKey: KVVJPRZIXVCENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.532722
• LogD (pH = 7.4): 4.5342827
• Log P: 4.5343027
• 摩尔折射率: 127.6237 cm^3
• 极化性: 45.75513 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4