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

• ChemBase编号: 554456
• 分子式: C19H19FN4O3S
• 平均质量: 402.4425632
• 单一同位素质量: 402.11618971
• SMILES: n12c(C(=O)NC3(C(=O)N)CCCC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C19H19FN4O3S/c1-27-15-5-4-11(8-12(15)20)13-9-24-14(10-28-18(24)22-13)16(25)23-19(17(21)26)6-2-3-7-19/h4-5,8-10H,2-3,6-7H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: KDNBNJKRJLIUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0579617
• LogD (pH = 7.4): 2.059544
• Log P: 2.0595644
• 摩尔折射率: 113.1686 cm^3
• 极化性: 39.546883 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.0
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5