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

• ChemBase编号: 740967
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CN(C(=O)CCc1ccc(=O)[nH]n1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O2/c1-22(18(24)5-3-16-2-4-17(23)21-20-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2,4,13-15H,3,5-12H2,1H3,(H,21,23)
• InChIKey: YOUPUWBQLGRPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.59426
• LogD (pH = 7.4): 1.5939608
• Log P: 1.5942643
• 摩尔折射率: 93.1308 cm^3
• 极化性: 35.718143 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.502824
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1