2-chloro-N-[5-(2-ethylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-fluorobenzamide

• ChemBase编号: 346456
• 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)N1C(CC)CCCC1)CC2=O
• Canonical SMILES: CCC1CCCCN1C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C22H23ClFN3O3S/c1-2-13-6-3-4-9-27(13)21(30)12-10-16-19(17(28)11-12)31-22(25-16)26-20(29)18-14(23)7-5-8-15(18)24/h5,7-8,12-13H,2-4,6,9-11H2,1H3,(H,25,26,29)
• InChIKey: DEFNCXHRFPQIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1217456
• LogD (pH = 7.4): 4.1197724
• Log P: 4.121772
• 摩尔折射率: 117.8637 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: 2.83
• LOG S: -5.96
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3