N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 778224
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)16(11-23-9-8-20-13-23)22-17(25)12-24-18(26)15-7-5-4-6-14(15)10-21-24/h4-10,13,16H,11-12H2,1-3H3,(H,22,25)
• InChIKey: WDDMHWIPIQDMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.043279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1658328
• LogD (pH = 7.4): 1.6302036
• Log P: 1.6972798
• 摩尔折射率: 99.6307 cm^3
• 极化性: 37.34987 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6