2-methyl-2-[4-(2-phenoxyethyl)phenyl]propanamide

• ChemBase编号: 443388
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: C(C(=O)N)(c1ccc(cc1)CCOc1ccccc1)(C)C
• Canonical SMILES: NC(=O)C(c1ccc(cc1)CCOc1ccccc1)(C)C
• InChI: InChI=1S/C18H21NO2/c1-18(2,17(19)20)15-10-8-14(9-11-15)12-13-21-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,19,20)
• InChIKey: GHOBVIILPFGHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(2-phenoxyethyl)phenyl]propanamide
• IUPAC传统名: 2-methyl-2-[4-(2-phenoxyethyl)phenyl]propanamide
• 别名: 2-methyl-2-[4-(2-phenoxyethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.195305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7585151
• LogD (pH = 7.4): 3.7585151
• Log P: 3.7585151
• 摩尔折射率: 84.0941 cm^3
• 极化性: 32.787804 Å^3
• 极化表面积: 52.32 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: 2.94
• LOG S: -3.78
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 6