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

• ChemBase编号: 575017
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)N1CCN(C(=O)c3occc3)CC1)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)C(=O)c1ccco1)CC1CCCCC1
• InChI: InChI=1S/C25H30N4O5S/c30-19-15-17(23(32)28-8-10-29(11-9-28)24(33)20-7-4-12-34-20)14-18-22(19)35-25(26-18)27-21(31)13-16-5-2-1-3-6-16/h4,7,12,16-17H,1-3,5-6,8-11,13-15H2,(H,26,27,31)
• InChIKey: BIKMKUKYMMXYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.67054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.021923
• LogD (pH = 7.4): 2.0217047
• Log P: 2.021926
• 摩尔折射率: 130.2472 cm^3
• 极化性: 49.148228 Å^3
• 极化表面积: 112.82 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.97
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5