2-(adamantan-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 773498
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COCC(N(C(=O)CC12CC3CC(C2)CC(C1)C3)C)c1ccccn1
• InChI: InChI=1S/C21H30N2O2/c1-23(19(14-25-2)18-5-3-4-6-22-18)20(24)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,15-17,19H,7-14H2,1-2H3
• InChIKey: MGBCOHBIQIZMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6937177
• LogD (pH = 7.4): 2.7059155
• Log P: 2.7060735
• 摩尔折射率: 97.2754 cm^3
• 极化性: 38.60451 Å^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.87