7-oxo-N-[(1-phenylcyclopentyl)methyl]-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 579785
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c12c(nc(s1)NC(=O)c1ccncc1)CC(C(=O)NCC1(c3ccccc3)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccncc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3S/c31-21-15-18(23(32)28-16-26(10-4-5-11-26)19-6-2-1-3-7-19)14-20-22(21)34-25(29-20)30-24(33)17-8-12-27-13-9-17/h1-3,6-9,12-13,18H,4-5,10-11,14-16H2,(H,28,32)(H,29,30,33)
• InChIKey: CZYDWGOXOWNYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-[(1-phenylcyclopentyl)methyl]-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-N-[(1-phenylcyclopentyl)methyl]-2-(pyridine-4-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(isonicotinoylamino)-7-oxo-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.198772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.325526
• LogD (pH = 7.4): 3.3256643
• Log P: 3.3257327
• 摩尔折射率: 130.3412 cm^3
• 极化性: 49.518406 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.29
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6