2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 379801
• 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)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-12-8-9-17-18(10-12)24-20(23-17)14(3)22-19(27)11-26-21(28)16-7-5-4-6-15(16)13(2)25-26/h4-10,14H,11H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: KABFKEDXGLWTGI-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-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.630699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8751305
• LogD (pH = 7.4): 2.115256
• Log P: 2.1195104
• 摩尔折射率: 106.0817 cm^3
• 极化性: 41.070885 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4