2-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 561015
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c21-12-17(24)6-3-8-19(9-7-17)15(22)11-20-16(23)14-5-2-1-4-13(14)10-18-20/h1-2,4-5,10,21,24H,3,6-9,11-12H2
• InChIKey: DSXHDJJICHATDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 13.828641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59895325
• LogD (pH = 7.4): -0.59895337
• Log P: -0.5989532
• 摩尔折射率: 89.3252 cm^3
• 极化性: 33.34425 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3