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

• ChemBase编号: 784651
• 分子式: C21H18ClFN4O3S2
• 平均质量: 492.9740232
• 单一同位素质量: 492.04928836
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)N(Cc1nc(sc1)C)C)CC2=O
• Canonical SMILES: Cc1scc(n1)CN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C21H18ClFN4O3S2/c1-10-24-12(9-31-10)8-27(2)20(30)11-6-15-18(16(28)7-11)32-21(25-15)26-19(29)17-13(22)4-3-5-14(17)23/h3-5,9,11H,6-8H2,1-2H3,(H,25,26,29)
• InChIKey: SGISZEWZMBMPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorobenzamido)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-chloro-6-fluorobenzamido)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-chloro-6-fluorobenzoyl)amino]-N-methyl-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: 9.713584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.919103
• LogD (pH = 7.4): 2.918099
• Log P: 2.9201107
• 摩尔折射率: 120.5184 cm^3
• 极化性: 45.10234 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 1.47
• LOG S: -5.44
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5