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

• ChemBase编号: 390877
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C1CC1)C1CCOCC1
• Canonical SMILES: Cc1ccccc1c1nc2n(c1)c(cs2)C(=O)N(C1CC1)C1CCOCC1
• InChI: InChI=1S/C21H23N3O2S/c1-14-4-2-3-5-17(14)18-12-23-19(13-27-21(23)22-18)20(25)24(15-6-7-15)16-8-10-26-11-9-16/h2-5,12-13,15-16H,6-11H2,1H3
• InChIKey: MSGSBWKPVGBIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2-methylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(2-methylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-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): 2.9829235
• LogD (pH = 7.4): 2.9844723
• Log P: 2.984492
• 摩尔折射率: 117.7538 cm^3
• 极化性: 41.4927 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4