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

• ChemBase编号: 677574
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-13-17-8-4-5-9-18(17)20(25)23(22-13)12-19(24)21-16-10-14-6-2-3-7-15(14)11-16/h2-9,16H,10-12H2,1H3,(H,21,24)
• InChIKey: AAHDPQBGHNPWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.911126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0662167
• LogD (pH = 7.4): 2.0662167
• Log P: 2.0662167
• 摩尔折射率: 96.0439 cm^3
• 极化性: 36.10525 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.9
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3