N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 577509
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCOc1nonc1C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H17N5O4/c1-9(13-11-5-3-4-6-12(11)15(23)19-18-13)14(22)17-7-8-24-16-10(2)20-25-21-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,19,23)
• InChIKey: KAFNSNNONLDMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64570373
• LogD (pH = 7.4): 0.64561737
• Log P: 0.64570487
• 摩尔折射率: 89.4616 cm^3
• 极化性: 32.694344 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 6