N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 547030
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-16-7-3-4-8-17(16)20(25)23(22-13)11-19(24)21-15-10-14-6-2-5-9-18(14)26-12-15/h2-9,15H,10-12H2,1H3,(H,21,24)
• InChIKey: LJJCNWQWMJTHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.466472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6971321
• LogD (pH = 7.4): 1.6971318
• Log P: 1.6971321
• 摩尔折射率: 97.2285 cm^3
• 极化性: 36.79319 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.59
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3