6-(4-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 524293
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n12c(C(=O)N(CC3CCOCC3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C19H20FN3O2S/c1-22(10-13-6-8-25-9-7-13)18(24)17-12-26-19-21-16(11-23(17)19)14-2-4-15(20)5-3-14/h2-5,11-13H,6-10H2,1H3
• InChIKey: PVNCLYBJGAIJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6071932
• LogD (pH = 7.4): 2.6087885
• Log P: 2.6088088
• 摩尔折射率: 110.5358 cm^3
• 极化性: 38.29479 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4