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

• ChemBase编号: 512501
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n12c(C(=O)N(CC3OCCC3)CC)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H20FN3O2S/c1-2-22(10-15-4-3-9-25-15)18(24)17-12-26-19-21-16(11-23(17)19)13-5-7-14(20)8-6-13/h5-8,11-12,15H,2-4,9-10H2,1H3
• InChIKey: HVAXKWYACPTJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)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): 2.960811
• LogD (pH = 7.4): 2.9623985
• Log P: 2.9624188
• 摩尔折射率: 110.2456 cm^3
• 极化性: 38.294777 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: 3.31
• LOG S: -4.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4