N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 437812
• 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)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-12-14-7-4-5-9-16(14)20(26)23(22-12)11-18(25)21-19-15-8-3-2-6-13(15)10-17(19)24/h2-9,17,19,24H,10-11H2,1H3,(H,21,25)/t17-,19+/m0/s1
• InChIKey: ZXVGNBXLYYVVPE-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1472206
• LogD (pH = 7.4): 1.1472181
• Log P: 1.1472207
• 摩尔折射率: 97.2514 cm^3
• 极化性: 36.73267 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 1.27
• LOG S: -2.83
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3