3-fluoro-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

• ChemBase编号: 401086
• 分子式: C22H25FN4O3S
• 平均质量: 444.5223032
• 单一同位素质量: 444.1631399
• SMILES: c12c(nc(s1)NC(=O)c1cc(F)ccc1)CC(C(=O)N1CCN(CC1)CCC)CC2=O
• Canonical SMILES: CCCN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O3S/c1-2-6-26-7-9-27(10-8-26)21(30)15-12-17-19(18(28)13-15)31-22(24-17)25-20(29)14-4-3-5-16(23)11-14/h3-5,11,15H,2,6-10,12-13H2,1H3,(H,24,25,29)
• InChIKey: FAOOLFLBJUHSNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.044002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1330723
• LogD (pH = 7.4): 2.356667
• Log P: 2.4547136
• 摩尔折射率: 117.2968 cm^3
• 极化性: 43.923252 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.4
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3