N-{5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-methylbutanamide

• ChemBase编号: 325797
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: c12c(nc(s1)NC(=O)C(CC)C)CC(C(=O)N1CCN(c3c(F)cccc3)CC1)CC2=O
• Canonical SMILES: CCC(C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H27FN4O3S/c1-3-14(2)21(30)26-23-25-17-12-15(13-19(29)20(17)32-23)22(31)28-10-8-27(9-11-28)18-7-5-4-6-16(18)24/h4-7,14-15H,3,8-13H2,1-2H3,(H,25,26,30)
• InChIKey: ULVQJIMCQLBGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-methylbutanamide
• IUPAC传统名: N-{5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}-2-methylbutanamide
• 别名: N-(5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 10.640502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3004162
• LogD (pH = 7.4): 3.3001826
• Log P: 3.3004198
• 摩尔折射率: 121.6546 cm^3
• 极化性: 45.409107 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.12
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4