2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 325003
• 分子式: C22H23ClFN3O3S
• 平均质量: 463.9527232
• 单一同位素质量: 463.11326851
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)N(C1CCCCC1)C)CC2=O
• Canonical SMILES: CN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)C1CCCCC1
• InChI: InChI=1S/C22H23ClFN3O3S/c1-27(13-6-3-2-4-7-13)21(30)12-10-16-19(17(28)11-12)31-22(25-16)26-20(29)18-14(23)8-5-9-15(18)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,25,26,29)
• InChIKey: LTEGUIIZLKDGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-chloro-6-fluorobenzoyl)amino]-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.713592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.131553
• LogD (pH = 7.4): 4.1295795
• Log P: 4.131579
• 摩尔折射率: 117.7931 cm^3
• 极化性: 44.34646 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.4
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4