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

• ChemBase编号: 412410
• 分子式: C25H28N4O3S2
• 平均质量: 496.64482
• 单一同位素质量: 496.16028278
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)NCc1nc(sc1)Cc1ccccc1)CC2=O
• Canonical SMILES: CCC(CC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCc1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C25H28N4O3S2/c1-3-15(2)9-21(31)29-25-28-19-11-17(12-20(30)23(19)34-25)24(32)26-13-18-14-33-22(27-18)10-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,26,32)(H,28,29,31)
• InChIKey: HMCFJWCVEWQVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.669809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8061414
• LogD (pH = 7.4): 3.806319
• Log P: 3.8065457
• 摩尔折射率: 133.0294 cm^3
• 极化性: 50.73235 Å^3
• 极化表面积: 101.05 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: 2
• Log P: 3.71
• LOG S: -6.31
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 8