5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 482919
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12nc(cn1ccs2)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cn2c(n1)scc2)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-23(11-14-5-3-2-4-6-14)13-16-9-17(22-26-16)18(25)20-10-15-12-24-7-8-27-19(24)21-15/h2-9,12H,10-11,13H2,1H3,(H,20,25)
• InChIKey: QFZXRQUCNSHIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.031718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43544516
• LogD (pH = 7.4): 1.8470216
• Log P: 2.0097787
• 摩尔折射率: 115.6807 cm^3
• 极化性: 38.902363 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.79
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7