2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 387836
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H21N5O2/c1-13-6-5-9-17-20(13)24-18(23-17)10-11-22-19(27)12-26-21(28)16-8-4-3-7-15(16)14(2)25-26/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VRJJPMMXWZLQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.31429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4062943
• LogD (pH = 7.4): 1.779702
• Log P: 1.7877588
• 摩尔折射率: 106.2872 cm^3
• 极化性: 41.07364 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5