N-{[1-(hydroxymethyl)cyclobutyl]methyl}-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 497605
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n12c(C(=O)N(CC3(CO)CCC3)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H23N3O3S/c1-22(12-20(13-24)7-4-8-20)18(25)17-11-27-19-21-16(10-23(17)19)14-5-3-6-15(9-14)26-2/h3,5-6,9-11,24H,4,7-8,12-13H2,1-2H3
• InChIKey: UNNRBJSTHXCAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-6-(3-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2074478
• LogD (pH = 7.4): 2.2090044
• Log P: 2.2090244
• 摩尔折射率: 116.2049 cm^3
• 极化性: 41.068264 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6