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

• ChemBase编号: 366379
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-3-19(14-9-24-10-15(14)21)16(22)8-20-17(23)13-7-5-4-6-12(13)11(2)18-20/h4-7,14-15,21H,3,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: NDOSUUZLPSIFAU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.719703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25515738
• LogD (pH = 7.4): -0.2551576
• Log P: -0.25515738
• 摩尔折射率: 88.049 cm^3
• 极化性: 33.413143 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.31
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4