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

• ChemBase编号: 655400
• 分子式: C20H20F3N3O2S
• 平均质量: 423.4519096
• 单一同位素质量: 423.12283256
• SMILES: n12c(C(=O)N(CC3CCOCC3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)CC1CCOCC1
• InChI: InChI=1S/C20H20F3N3O2S/c1-25(10-13-5-7-28-8-6-13)18(27)17-12-29-19-24-16(11-26(17)19)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,11-13H,5-8,10H2,1H3
• InChIKey: BWVSYSXVTSLYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-6-[3-(trifluoromethyl)phenyl]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): 3.3423584
• LogD (pH = 7.4): 3.3439353
• Log P: 3.3439553
• 摩尔折射率: 116.2931 cm^3
• 极化性: 39.694054 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4