N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-chloro-6-fluorobenzamide

• ChemBase编号: 617838
• 分子式: C21H19ClFN3O3S
• 平均质量: 447.9102632
• 单一同位素质量: 447.08196838
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)N1C3CC(C1)CC3)CC2=O
• Canonical SMILES: O=C(N1CC2CC1CC2)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C21H19ClFN3O3S/c22-13-2-1-3-14(23)17(13)19(28)25-21-24-15-7-11(8-16(27)18(15)30-21)20(29)26-9-10-4-5-12(26)6-10/h1-3,10-12H,4-9H2,(H,24,25,28)
• InChIKey: FECBXXYDGWNCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-chloro-6-fluorobenzamide
• IUPAC传统名: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-chloro-6-fluorobenzamide
• 别名: N-[5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-chloro-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.713582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1338558
• LogD (pH = 7.4): 3.131882
• Log P: 3.1338813
• 摩尔折射率: 111.3311 cm^3
• 极化性: 41.815464 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.06
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3