2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 558774
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-11-13-6-2-3-7-14(13)16(22)19(17-11)9-15(21)18-8-4-5-12(18)10-20/h2-7,12,20H,8-10H2,1H3
• InChIKey: XXUKOALDBAFWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 14.914801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.097541235
• LogD (pH = 7.4): -0.097541235
• Log P: -0.09754122
• 摩尔折射率: 82.9053 cm^3
• 极化性: 30.607994 Å^3
• 极化表面积: 73.21 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: -0.52
• LOG S: -2.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3