N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 572159
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1noc(c1)COc1cc2nc(sc2cc1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C20H21N5O3S/c1-11(16-9-25(4)23-12(16)2)21-20(26)18-8-15(28-24-18)10-27-14-5-6-19-17(7-14)22-13(3)29-19/h5-9,11H,10H2,1-4H3,(H,21,26)
• InChIKey: JVBXUXJRWKIAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.186558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.244441
• LogD (pH = 7.4): 2.2482746
• Log P: 2.2483299
• 摩尔折射率: 120.0941 cm^3
• 极化性: 41.951916 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.41
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6