N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 328398
• 分子式: C21H20N4O3S2
• 平均质量: 440.5385
• 单一同位素质量: 440.09768252
• SMILES: c12c(nc(NC(=O)c3c(C)cccc3)s1)CC(C(=O)NCc1nc(sc1)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1C)NCc1csc(n1)C
• InChI: InChI=1S/C21H20N4O3S2/c1-11-5-3-4-6-15(11)20(28)25-21-24-16-7-13(8-17(26)18(16)30-21)19(27)22-9-14-10-29-12(2)23-14/h3-6,10,13H,7-9H2,1-2H3,(H,22,27)(H,24,25,28)
• InChIKey: LOGHZSZOVQLNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-methylbenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-methylbenzoyl)amino]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.084313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.462115
• LogD (pH = 7.4): 2.4630885
• Log P: 2.4631095
• 摩尔折射率: 115.6417 cm^3
• 极化性: 43.308052 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.18
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5