(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide

• ChemBase编号: 514277
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)CC)[C@H](Cc1ccccc1)N
• Canonical SMILES: CCN(C(=O)[C@H](Cc1ccccc1)N)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H23ClN2O2/c1-3-22(13-15-12-16(20)9-10-18(15)24-2)19(23)17(21)11-14-7-5-4-6-8-14/h4-10,12,17H,3,11,13,21H2,1-2H3/t17-/m0/s1
• InChIKey: BBJYXGVIUQSALX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
• IUPAC传统名: (2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
• 别名: (2S)-2-amino-N-(5-chloro-2-methoxybenzyl)-N-ethyl-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8544092
• LogD (pH = 7.4): 2.548404
• Log P: 3.2456791
• 摩尔折射率: 97.3611 cm^3
• 极化性: 38.07526 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7