6-(4-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 517642
• 分子式: C19H20ClN3OS
• 平均质量: 373.8996
• 单一同位素质量: 373.10156096
• SMILES: n12c(C(=O)N(CC3CC3)CCC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C19H20ClN3OS/c1-2-9-22(10-13-3-4-13)18(24)17-12-25-19-21-16(11-23(17)19)14-5-7-15(20)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3
• InChIKey: ZBKBHCJHWNGLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.30667
• LogD (pH = 7.4): 4.308252
• Log P: 4.3082724
• 摩尔折射率: 113.0453 cm^3
• 极化性: 39.790062 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -6.04
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4