4-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 457650
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c1-30-26(34)23-13-6-5-12-22(23)25(29-30)27(35)31-15-21(36-18-19-9-7-8-14-28-19)16-32(24(33)17-31)20-10-3-2-4-11-20/h5-9,12-14,20-21H,2-4,10-11,15-18H2,1H3
• InChIKey: LCSHEIDIHIEPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[4-cyclohexyl-3-oxo-6-(2-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}-2-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 18.399971
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9977775
• LogD (pH = 7.4): 2.005813
• Log P: 2.0059164
• 摩尔折射率: 133.6961 cm^3
• 极化性: 51.1384 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5