2-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 628591
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCCn1ncc2c(c1=O)cccc2)C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-13(11-17(2,3)22-4)18-9-10-20-16(21)15-8-6-5-7-14(15)12-19-20/h5-8,12-13,18H,9-11H2,1-4H3
• InChIKey: HIAGYVZHIYYRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(4-methoxy-4-methylpentan-2-yl)amino]ethyl}phthalazin-1-one
• 别名: 2-{2-[(3-methoxy-1,3-dimethylbutyl)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): -1.1572286
• LogD (pH = 7.4): 0.102249496
• Log P: 1.9758725
• 摩尔折射率: 89.1833 cm^3
• 极化性: 33.778328 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: 1.01
• LOG S: -2.27
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7