N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 817886
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n12c(C(=O)N(CC3(CO)CCCC3)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(13-20(14-24)9-5-6-10-20)18(25)17-12-26-19-21-16(11-23(17)19)15-7-3-2-4-8-15/h2-4,7-8,11-12,24H,5-6,9-10,13-14H2,1H3
• InChIKey: PMVTVVNYRNFGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.809661
• LogD (pH = 7.4): 2.811244
• Log P: 2.8112643
• 摩尔折射率: 114.3427 cm^3
• 极化性: 40.384296 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5