2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 848093
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: C12(CC(=O)N(Cc3sccc3)CCO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCCN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1cccs1
• InChI: InChI=1S/C19H27NO2S/c21-4-3-20(13-17-2-1-5-23-17)18(22)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-2,5,14-16,21H,3-4,6-13H2
• InChIKey: AJNKQTWYSXACEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-(2-hydroxyethyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9000716
• LogD (pH = 7.4): 2.9000726
• Log P: 2.9000726
• 摩尔折射率: 92.3479 cm^3
• 极化性: 36.246506 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.74
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6