N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 433517
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: n12c(C(=O)N[C@@H](CCSC)CO)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1csc2n1cc(n2)c1ccccc1OC)CO
• InChI: InChI=1S/C18H21N3O3S2/c1-24-16-6-4-3-5-13(16)14-9-21-15(11-26-18(21)20-14)17(23)19-12(10-22)7-8-25-2/h3-6,9,11-12,22H,7-8,10H2,1-2H3,(H,19,23)/t12-/m0/s1
• InChIKey: DRVVWMIEMDBJHD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.78353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0395582
• LogD (pH = 7.4): 2.0408573
• Log P: 2.040874
• 摩尔折射率: 116.3922 cm^3
• 极化性: 41.181976 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.23
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6