N-(adamantan-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 464421
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]c(=O)ccc1CCC(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C18H25N3O2/c22-17(3-1-15-2-4-18(23)21-20-15)19-10-16-13-6-11-5-12(8-13)9-14(16)7-11/h2,4,11-14,16H,1,3,5-10H2,(H,19,22)(H,21,23)
• InChIKey: SKSGVQNLPYDHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-(2-adamantylmethyl)-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2796023
• LogD (pH = 7.4): 1.279303
• Log P: 1.2796065
• 摩尔折射率: 88.3846 cm^3
• 极化性: 33.879974 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.9
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5