N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 674027
• 分子式: C23H28N4O4S2
• 平均质量: 488.62282
• 单一同位素质量: 488.1551974
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)NCC1(N3CCOCC3)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H28N4O4S2/c28-17-13-15(12-16-19(17)33-22(25-16)26-21(30)18-4-3-11-32-18)20(29)24-14-23(5-1-2-6-23)27-7-9-31-10-8-27/h3-4,11,15H,1-2,5-10,12-14H2,(H,24,29)(H,25,26,30)
• InChIKey: PKXDLVYPIPZEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-2-(thiophene-2-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-7-oxo-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.309189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3826857
• LogD (pH = 7.4): 2.3093698
• Log P: 2.3533816
• 摩尔折射率: 127.1473 cm^3
• 极化性: 48.44305 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6