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

• ChemBase编号: 555732
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-12-7-8-16-17(11-12)24-18(23-16)9-10-22-20(27)13(2)19-14-5-3-4-6-15(14)21(28)26-25-19/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,26,28)
• InChIKey: PDMNFAKBSCBBIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.004947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0811827
• LogD (pH = 7.4): 2.5110562
• Log P: 2.5213141
• 摩尔折射率: 106.2245 cm^3
• 极化性: 41.071518 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 1.98
• LOG S: -3.63
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5