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

• ChemBase编号: 395505
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)N1CCN(c3nc(ccc3)C)CC1)CC2=O
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC1CCCCC1
• InChI: InChI=1S/C26H33N5O3S/c1-17-6-5-9-22(27-17)30-10-12-31(13-11-30)25(34)19-15-20-24(21(32)16-19)35-26(28-20)29-23(33)14-18-7-3-2-4-8-18/h5-6,9,18-19H,2-4,7-8,10-16H2,1H3,(H,28,29,33)
• InChIKey: XPCFLXGKHHJSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{5-[4-(6-methylpyridin-2-yl)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-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}acetamide
• 别名: 2-cyclohexyl-N-(5-{[4-(6-methyl-2-pyridinyl)-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: 10.670683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7693886
• LogD (pH = 7.4): 3.0742
• Log P: 3.279886
• 摩尔折射率: 136.1612 cm^3
• 极化性: 51.35805 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.42
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5