N-cyclohexyl-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 558128
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C19H21N3OS/c1-21(15-10-6-3-7-11-15)18(23)17-13-24-19-20-16(12-22(17)19)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3
• InChIKey: QPZAZVWYIFBFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclohexyl-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.4
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.8

JChem

• 摩尔折射率: 108.0401 cm^3
• 极化性: 37.92633 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8419886
• LogD (pH = 7.4): 3.8435702
• Log P: 3.8435905