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

• ChemBase编号: 584036
• 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)c1cc(Cl)ccc1
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C19H20ClN3OS/c1-2-8-22(10-13-6-7-13)18(24)17-12-25-19-21-16(11-23(17)19)14-4-3-5-15(20)9-14/h3-5,9,11-13H,2,6-8,10H2,1H3
• InChIKey: LTOPZCRMUMQTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-(cyclopropylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-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): 4.3066874
• LogD (pH = 7.4): 4.3082523
• Log P: 4.3082724
• 摩尔折射率: 113.0453 cm^3
• 极化性: 39.789917 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: -5.83
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4