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

• ChemBase编号: 494012
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: n12c(C(=O)NC3(CO)CCCC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H20FN3O3S/c1-26-16-5-4-12(8-13(16)20)14-9-23-15(10-27-18(23)21-14)17(25)22-19(11-24)6-2-3-7-19/h4-5,8-10,24H,2-3,6-7,11H2,1H3,(H,22,25)
• InChIKey: ZLAHBEHACBVGDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.392431
• LogD (pH = 7.4): 2.3940227
• Log P: 2.3940432
• 摩尔折射率: 111.4039 cm^3
• 极化性: 38.93228 Å^3
• 极化表面积: 75.86 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: 3.03
• LOG S: -4.63
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5