2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 356395
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C12(CC(=O)N(Cc3ccncc3)CCOC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCCN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1ccncc1
• InChI: InChI=1S/C21H30N2O2/c1-25-7-6-23(15-16-2-4-22-5-3-16)20(24)14-21-11-17-8-18(12-21)10-19(9-17)13-21/h2-5,17-19H,6-15H2,1H3
• InChIKey: PDLYKBXJJIXGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.303041
• LogD (pH = 7.4): 2.4110258
• Log P: 2.4126453
• 摩尔折射率: 98.0523 cm^3
• 极化性: 38.604015 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7