6-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 864665
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(C(=O)N(CCN3CCOCC3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)CCN1CCOCC1
• InChI: InChI=1S/C19H21FN4O2S/c1-22(6-7-23-8-10-26-11-9-23)18(25)17-13-27-19-21-16(12-24(17)19)14-2-4-15(20)5-3-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: ANTSTWPIARZUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-[2-(4-morpholinyl)ethyl]imidazo[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): 1.3446277
• LogD (pH = 7.4): 1.9690534
• Log P: 1.9871659
• 摩尔折射率: 114.3359 cm^3
• 极化性: 39.824112 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5