6-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 545666
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n12c(C(=O)N(CC3OCCC3)CCC)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C21H25N3O2S/c1-3-10-23(12-16-8-6-11-26-16)20(25)19-14-27-21-22-18(13-24(19)21)17-9-5-4-7-15(17)2/h4-5,7,9,13-14,16H,3,6,8,10-12H2,1-2H3
• InChIKey: AFYVWGITRXRSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)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): 3.854084
• LogD (pH = 7.4): 3.855641
• Log P: 3.8556607
• 摩尔折射率: 119.5944 cm^3
• 极化性: 42.22098 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4