2-{1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanamide

• ChemBase编号: 664930
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N(C(C(=O)N)C)C
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(C(C(=O)N)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-10(15(18)22)20(2)16(23)13-9-25-17-19-12(8-21(13)17)11-6-4-5-7-14(11)24-3/h4-10H,1-3H3,(H2,18,22)
• InChIKey: JYILRXFNCQDWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanamide
• IUPAC传统名: 2-{1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.323993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1251719
• LogD (pH = 7.4): 1.1264375
• Log P: 1.1264536
• 摩尔折射率: 105.8898 cm^3
• 极化性: 36.883053 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5