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

• ChemBase编号: 394169
• 分子式: C21H23FN4O3S
• 平均质量: 430.4957232
• 单一同位素质量: 430.14748984
• SMILES: c12c(nc(s1)NC(=O)CC)CC(C(=O)N1CCN(c3ccc(cc3)F)CC1)CC2=O
• Canonical SMILES: CCC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O3S/c1-2-18(28)24-21-23-16-11-13(12-17(27)19(16)30-21)20(29)26-9-7-25(8-10-26)15-5-3-14(22)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,23,24,28)
• InChIKey: GIARCMMLYMMLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3119211
• LogD (pH = 7.4): 2.3126345
• Log P: 2.3128648
• 摩尔折射率: 112.4791 cm^3
• 极化性: 41.752155 Å^3
• 极化表面积: 82.61 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: 1.64
• LOG S: -5.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3