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

• ChemBase编号: 593646
• 分子式: C22H24N4O3S3
• 平均质量: 488.64596
• 单一同位素质量: 488.10105365
• SMILES: c12c(nc(s1)NC(=O)C(CC)C)CC(C(=O)N(Cc1nc(sc1)c1sccc1)C)CC2=O
• Canonical SMILES: CCC(C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C22H24N4O3S3/c1-4-12(2)19(28)25-22-24-15-8-13(9-16(27)18(15)32-22)21(29)26(3)10-14-11-31-20(23-14)17-6-5-7-30-17/h5-7,11-13H,4,8-10H2,1-3H3,(H,24,25,28)
• InChIKey: MDDFMKNHCZQISR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.640494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.686105
• LogD (pH = 7.4): 3.6858966
• Log P: 3.686134
• 摩尔折射率: 136.1799 cm^3
• 极化性: 48.37546 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 3.21
• LOG S: -5.26
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6