2-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 386309
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N3O4/c1-13-15-5-3-4-6-16(15)18(23)21(19-13)12-17(22)20-8-10-25-14(11-20)7-9-24-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: JGHMVHHGURPQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[2-(2-methoxyethyl)-4-morpholinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.567489
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03135383
• LogD (pH = 7.4): 0.03135384
• Log P: 0.031353842
• 摩尔折射率: 93.2468 cm^3
• 极化性: 35.3149 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5