N-methyl-6-(2-methylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 586165
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C19H21N3O2S/c1-13-5-3-4-6-15(13)16-11-22-17(12-25-19(22)20-16)18(23)21(2)14-7-9-24-10-8-14/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: RPHPIHVHGGWWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(2-methylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-6-(2-methylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-6-(2-methylphenyl)-N-(tetrahydro-2H-pyran-4-yl)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): 2.5173495
• LogD (pH = 7.4): 2.5189075
• Log P: 2.5189276
• 摩尔折射率: 110.5426 cm^3
• 极化性: 38.53825 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3