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

• ChemBase编号: 569694
• 分子式: C23H24N4O3S2
• 平均质量: 468.59166
• 单一同位素质量: 468.12898265
• SMILES: c12c(nc(s1)NC(=O)C(CC)C)CC(C(=O)NCc1nc(cs1)c1ccccc1)CC2=O
• Canonical SMILES: CCC(C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O3S2/c1-3-13(2)21(29)27-23-26-16-9-15(10-18(28)20(16)32-23)22(30)24-11-19-25-17(12-31-19)14-7-5-4-6-8-14/h4-8,12-13,15H,3,9-11H2,1-2H3,(H,24,30)(H,26,27,29)
• InChIKey: VTTSYVDJIILADZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6852887
• LogD (pH = 7.4): 3.685071
• Log P: 3.68531
• 摩尔折射率: 123.9051 cm^3
• 极化性: 48.459427 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.98
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6