2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 426527
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N5O3/c26-18(12-25-20(28)14-6-2-1-5-13(14)11-22-25)21-10-9-17-23-16-8-4-3-7-15(16)19(27)24-17/h1-8,11H,9-10,12H2,(H,21,26)(H,23,24,27)
• InChIKey: QMLOOUMAWGRCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.896269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8167415
• LogD (pH = 7.4): 0.8190224
• Log P: 0.820064
• 摩尔折射率: 105.4079 cm^3
• 极化性: 37.851776 Å^3
• 极化表面积: 103.23 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: 2
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5