2-(2-{[2-(2,3-dimethylphenoxy)ethyl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 368717
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(=O)n(ncc2c1cccc2)CCNCCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(OCCNCCn2ncc3c(c2=O)cccc3)cccc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-6-5-9-19(16(15)2)25-13-11-21-10-12-23-20(24)18-8-4-3-7-17(18)14-22-23/h3-9,14,21H,10-13H2,1-2H3
• InChIKey: LKBSFDMWVIWPCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6176893
• LogD (pH = 7.4): 2.2344015
• Log P: 3.5200539
• 摩尔折射率: 100.4332 cm^3
• 极化性: 37.681316 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7