(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

• ChemBase编号: 681488
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)N)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N(CCOc1ccc(cc1C)C)C)N
• InChI: InChI=1S/C20H26N2O3/c1-14-4-9-19(15(2)12-14)25-11-10-22(3)20(24)18(21)13-16-5-7-17(23)8-6-16/h4-9,12,18,23H,10-11,13,21H2,1-3H3/t18-/m0/s1
• InChIKey: QQEDCRWKJUUXRA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
• IUPAC传统名: (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
• 别名: (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.518404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6751235
• LogD (pH = 7.4): 2.3651476
• Log P: 2.9252264
• 摩尔折射率: 99.3474 cm^3
• 极化性: 38.516254 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.88
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7