2-(2-methoxyacetamido)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 369730
• 分子式: C23H25N5O5S
• 平均质量: 483.5401
• 单一同位素质量: 483.15763993
• SMILES: c12c(nc(s1)NC(=O)COC)CC(C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C)CC2=O
• Canonical SMILES: COCC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C23H25N5O5S/c1-27(11-14-10-24-28(12-14)16-5-4-6-17(9-16)33-3)22(31)15-7-18-21(19(29)8-15)34-23(25-18)26-20(30)13-32-2/h4-6,9-10,12,15H,7-8,11,13H2,1-3H3,(H,25,26,30)
• InChIKey: NBLRSKYFPVLKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyacetamido)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-methoxyacetamido)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(methoxyacetyl)amino]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.388419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2098494
• LogD (pH = 7.4): 1.209462
• Log P: 1.2098861
• 摩尔折射率: 126.9781 cm^3
• 极化性: 48.24299 Å^3
• 极化表面积: 115.65 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: 8
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.26
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6