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

• ChemBase编号: 622460
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-13-15-6-2-3-7-16(15)18(24)22(21-13)12-17(23)20-10-8-14-5-4-9-19-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,23)
• InChIKey: JECVPGKWZHJJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.807169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65799725
• LogD (pH = 7.4): 0.74758327
• Log P: 0.74888885
• 摩尔折射率: 90.9072 cm^3
• 极化性: 34.102787 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.59
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5