2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 578711
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(=O)n(ncc2c1cccc2)CCn1c(ncc1)C1COCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)CCn1ccnc1C1COCC1
• InChI: InChI=1S/C17H18N4O2/c22-17-15-4-2-1-3-13(15)11-19-21(17)9-8-20-7-6-18-16(20)14-5-10-23-12-14/h1-4,6-7,11,14H,5,8-10,12H2
• InChIKey: NQIZLTFOCQHWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48561075
• LogD (pH = 7.4): 1.2890387
• Log P: 1.3759012
• 摩尔折射率: 87.4511 cm^3
• 极化性: 32.34508 Å^3
• 极化表面积: 59.72 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.06
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 4