2-(2,5-dimethylphenoxy)-N-(3-hydroxyadamantan-1-yl)propanamide

• ChemBase编号: 765802
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C12(NC(=O)C(Oc3c(ccc(c3)C)C)C)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C21H29NO3/c1-13-4-5-14(2)18(6-13)25-15(3)19(23)22-20-8-16-7-17(9-20)11-21(24,10-16)12-20/h4-6,15-17,24H,7-12H2,1-3H3,(H,22,23)
• InChIKey: RZGYSIBJVWGOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-(3-hydroxyadamantan-1-yl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-(3-hydroxyadamantan-1-yl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-(3-hydroxy-1-adamantyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.104074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0093036
• LogD (pH = 7.4): 3.0093033
• Log P: 3.0093036
• 摩尔折射率: 97.1563 cm^3
• 极化性: 38.115555 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4