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

• ChemBase编号: 658714
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C17H16ClN3OS/c1-2-20(13-7-8-13)16(22)15-10-23-17-19-14(9-21(15)17)11-3-5-12(18)6-4-11/h3-6,9-10,13H,2,7-8H2,1H3
• InChIKey: QEGNKFYDQAUYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-cyclopropyl-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-cyclopropyl-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-cyclopropyl-N-ethylimidazo[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): 3.4691408
• LogD (pH = 7.4): 3.470717
• Log P: 3.4707372
• 摩尔折射率: 103.7905 cm^3
• 极化性: 36.11158 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.95
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4