2-butanamido-N-(6-hydroxy-6-methylheptan-2-yl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 333997
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: c12c(nc(s1)NC(=O)CCC)CC(C(=O)NC(CCCC(O)(C)C)C)CC2=O
• Canonical SMILES: CCCC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C20H31N3O4S/c1-5-7-16(25)23-19-22-14-10-13(11-15(24)17(14)28-19)18(26)21-12(2)8-6-9-20(3,4)27/h12-13,27H,5-11H2,1-4H3,(H,21,26)(H,22,23,25)
• InChIKey: RUXGVRJZZXSKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanamido-N-(6-hydroxy-6-methylheptan-2-yl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-butanamido-N-(6-hydroxy-6-methylheptan-2-yl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(butyrylamino)-N-(5-hydroxy-1,5-dimethylhexyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.67388
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0983286
• LogD (pH = 7.4): 2.0981119
• Log P: 2.0983315
• 摩尔折射率: 109.2975 cm^3
• 极化性: 41.859272 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -4.72
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 7