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

• ChemBase编号: 701310
• 分子式: C20H24N4O3S2
• 平均质量: 432.55956
• 单一同位素质量: 432.12898265
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)N1CCN(CC1)CCC)CC2=O
• Canonical SMILES: CCCN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1
• InChI: InChI=1S/C20H24N4O3S2/c1-2-5-23-6-8-24(9-7-23)19(27)13-11-14-17(15(25)12-13)29-20(21-14)22-18(26)16-4-3-10-28-16/h3-4,10,13H,2,5-9,11-12H2,1H3,(H,21,22,26)
• InChIKey: CSDRDMCVWHHVSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.309099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90324867
• LogD (pH = 7.4): 2.1264338
• Log P: 2.2248929
• 摩尔折射率: 113.9703 cm^3
• 极化性: 42.9346 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: 2.67
• LOG S: -3.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3