2-(adamantan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 827504
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: C12(CC(=O)N(Cc3c(nccc3)Cl)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H25ClN2O/c1-22(12-16-3-2-4-21-18(16)20)17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15H,5-12H2,1H3
• InChIKey: JCQUEEZUQCZEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2838314
• LogD (pH = 7.4): 3.2838426
• Log P: 3.2838426
• 摩尔折射率: 92.8749 cm^3
• 极化性: 36.162525 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.65
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4