2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 591942
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(14-23-20(25)16-8-4-3-7-15(16)13-21-23)22-11-5-1-2-9-17(22)18-10-6-12-26-18/h3-4,6-8,10,12-13,17H,1-2,5,9,11,14H2
• InChIKey: OTYASITYSRNSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4713795
• LogD (pH = 7.4): 2.4713795
• Log P: 2.4713795
• 摩尔折射率: 98.1911 cm^3
• 极化性: 36.673923 Å^3
• 极化表面积: 66.12 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: 0
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3