3-butanamido-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide

• ChemBase编号: 403575
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1=C(CCC(=O)N1CCNC(=O)c1cc(NC(=O)CCC)ccc1)c1ccccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-2-7-21(28)25-19-11-6-10-18(16-19)23(30)24-14-15-27-22(29)13-12-20(26-27)17-8-4-3-5-9-17/h3-6,8-11,16H,2,7,12-15H2,1H3,(H,24,30)(H,25,28)
• InChIKey: JMGQQTIFQJCXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-butanamido-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]benzamide
• 别名: 3-(butyrylamino)-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.771024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.484817
• LogD (pH = 7.4): 2.4848416
• Log P: 2.484842
• 摩尔折射率: 116.6851 cm^3
• 极化性: 43.56618 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.34
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 8