N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 548475
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H20N4O2/c1-15-17-8-3-4-9-19(17)22(28)26(24-15)14-21(27)25(2)13-16-7-5-11-20-18(16)10-6-12-23-20/h3-12H,13-14H2,1-2H3
• InChIKey: ZYACMQSALBGZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.601661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0411456
• LogD (pH = 7.4): 2.0589979
• Log P: 2.0592308
• 摩尔折射率: 107.1271 cm^3
• 极化性: 41.61192 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4