N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide

• ChemBase编号: 798368
• 分子式: C25H21N7O5
• 平均质量: 499.47814
• 单一同位素质量: 499.16041681
• SMILES: c1(ccc(cc1)N=NC(C(=O)C)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)C(=O)Nc1ccc(cc1)C(=O)N
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)
• InChIKey: PXMLTVJEYHGPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide
• IUPAC传统名: N-(4-carbamoylphenyl)-4-(2-{2-oxo-1-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]propyl}diazen-1-yl)benzamide
• 别名: n-(4-(aminocarbonyl)phenyl)-4-((1-(((2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino)carbonyl)-2-oxopropyl)azo)benzamide

登记号

• CAS号: 74441-05-7

理论计算性质

• Acid pKa: 12.19904
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 2.6382082
• LogD (pH = 7.4): 2.6382024
• Log P: 2.6382089
• 摩尔折射率: 141.027 cm^3
• 极化性: 49.194294 Å^3
• 极化表面积: 184.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%