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

• ChemBase编号: 685240
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-22(16-24-13-17-10-18(14-24)12-19(11-17)15-24)25-8-9-27-23(29)7-6-21(26-27)20-4-2-1-3-5-20/h1-7,17-19H,8-16H2,(H,25,28)
• InChIKey: UMBBXGTXKQFZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.716136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1411774
• LogD (pH = 7.4): 3.1411777
• Log P: 3.1411777
• 摩尔折射率: 113.2875 cm^3
• 极化性: 43.450764 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6