2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-[1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 756567
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2/c1-2-13(15-9-5-6-10-18-15)19-16(23)11-22-17(24)12-7-3-4-8-14(12)20-21-22/h3-10,13H,2,11H2,1H3,(H,19,23)
• InChIKey: JYVDQJQUIMHESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-[1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(pyridin-2-yl)propyl]acetamide
• 别名: 2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(1-pyridin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.479902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.572446
• LogD (pH = 7.4): 2.5867474
• Log P: 2.5869362
• 摩尔折射率: 91.8327 cm^3
• 极化性: 33.23165 Å^3
• 极化表面积: 87.02 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: 0.99
• LOG S: -1.1
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5