2-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 343229
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-19(15-24-20(26)18-7-2-1-6-16(18)12-21-24)23-10-5-11-27-17(14-23)13-22-8-3-4-9-22/h1-2,6-7,12,17H,3-5,8-11,13-15H2
• InChIKey: IEGJXLMCXGPWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.588878
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3435583
• LogD (pH = 7.4): -0.6285364
• Log P: 0.65762615
• 摩尔折射率: 103.9446 cm^3
• 极化性: 39.07619 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4