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

• ChemBase编号: 435336
• 分子式: C18H20N4O3S2
• 平均质量: 404.5064
• 单一同位素质量: 404.09768252
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)N1CCN(CC1)C)CC2=O
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1
• InChI: InChI=1S/C18H20N4O3S2/c1-21-4-6-22(7-5-21)17(25)11-9-12-15(13(23)10-11)27-18(19-12)20-16(24)14-3-2-8-26-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,19,20,24)
• InChIKey: AWGDGMVGASURKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5393927
• LogD (pH = 7.4): 1.3164454
• Log P: 1.3455626
• 摩尔折射率: 104.6977 cm^3
• 极化性: 39.27781 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3