N-(1-carbamoylcyclopentyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 638167
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n12c(C(=O)NC3(C(=O)N)CCCC3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C20H22N4O2S/c1-2-13-5-7-14(8-6-13)15-11-24-16(12-27-19(24)22-15)17(25)23-20(18(21)26)9-3-4-10-20/h5-8,11-12H,2-4,9-10H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: SEYDVAVGPVWQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.976658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0308964
• LogD (pH = 7.4): 3.0325031
• Log P: 3.0325236
• 摩尔折射率: 116.1312 cm^3
• 极化性: 40.898632 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.88
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 5