N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 715781
• 分子式: C18H16F3N3O3S2
• 平均质量: 443.4631496
• 单一同位素质量: 443.05851805
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H16F3N3O3S2/c19-18(20,21)13-3-1-2-12(6-13)14-8-24-15(9-28-17(24)23-14)16(25)22-7-11-4-5-29(26,27)10-11/h1-3,6,8-9,11H,4-5,7,10H2,(H,22,25)
• InChIKey: GPZSWPHXEBNEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.00947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5945017
• LogD (pH = 7.4): 1.596104
• Log P: 1.5961245
• 摩尔折射率: 114.0511 cm^3
• 极化性: 39.620792 Å^3
• 极化表面积: 80.54 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: 1
• Log P: 1.82
• LOG S: -6.21
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4