2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 331181
• 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)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-12-14-4-2-3-5-15(14)17(23)20(18-12)9-16(22)19-6-7-24-11-13(8-19)10-21/h2-5,13,21H,6-11H2,1H3
• InChIKey: UTODVBGQIWRFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.156851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67771363
• LogD (pH = 7.4): -0.67771363
• Log P: -0.67771363
• 摩尔折射率: 88.5174 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.33
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3