2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 381813
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H29N5O3/c1-17(2)10-13-27-14-11-25-23(31)20(27)16-21(29)24-12-15-28-22(30)9-8-19(26-28)18-6-4-3-5-7-18/h3-10,20H,11-16H2,1-2H3,(H,24,29)(H,25,31)
• InChIKey: XBQOVIDPGKDFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.055783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05098508
• LogD (pH = 7.4): 0.97352374
• Log P: 1.0303268
• 摩尔折射率: 120.8201 cm^3
• 极化性: 45.56819 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8