2-[(adamantan-1-yl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 406163
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C12(NCC(=O)NC(c3ccc(cc3)C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N2O/c1-14-3-5-19(6-4-14)15(2)23-20(24)13-22-21-10-16-7-17(11-21)9-18(8-16)12-21/h3-6,15-18,22H,7-13H2,1-2H3,(H,23,24)
• InChIKey: TVNWTKGGILLMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-yl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-ylamino)-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-(1-adamantylamino)-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.76932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2846328
• LogD (pH = 7.4): 1.4282274
• Log P: 3.4477143
• 摩尔折射率: 97.1863 cm^3
• 极化性: 38.43682 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.07
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5