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

• ChemBase编号: 675140
• 分子式: C22H24N4O4S2
• 平均质量: 472.58036
• 单一同位素质量: 472.12389727
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N1CCN(C(=O)c3sccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H24N4O4S2/c27-16-12-14(11-15-18(16)32-22(23-15)24-19(28)13-3-1-4-13)20(29)25-6-8-26(9-7-25)21(30)17-5-2-10-31-17/h2,5,10,13-14H,1,3-4,6-9,11-12H2,(H,23,24,28)
• InChIKey: FBCBRSHFHHZGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7968187
• LogD (pH = 7.4): 1.796583
• Log P: 1.7968218
• 摩尔折射率: 120.9691 cm^3
• 极化性: 45.451874 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.4
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4