2-chloro-5-acetamido-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide

• ChemBase编号: 599811
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)c1c(ccc(c1)NC(=O)C)Cl)cccc2
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1n[nH]c(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C18H15ClN4O3/c1-10(24)21-11-6-7-15(19)14(8-11)17(25)20-9-16-12-4-2-3-5-13(12)18(26)23-22-16/h2-8H,9H2,1H3,(H,20,25)(H,21,24)(H,23,26)
• InChIKey: MWTGUXMXKOXBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4256792
• LogD (pH = 7.4): 1.4255905
• Log P: 1.4256804
• 摩尔折射率: 99.1381 cm^3
• 极化性: 36.094532 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4