(2S)-2-amino-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methylpentanamide

• ChemBase编号: 618679
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)[C@H](CC(C)C)N
• Canonical SMILES: OCCN(C(=O)[C@H](CC(C)C)N)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H28N2O3/c1-4-22-15-7-5-6-14(11-15)12-19(8-9-20)17(21)16(18)10-13(2)3/h5-7,11,13,16,20H,4,8-10,12,18H2,1-3H3/t16-/m0/s1
• InChIKey: NALMBFZTTHJINA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methylpentanamide
• IUPAC传统名: (2S)-2-amino-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methylpentanamide
• 别名: (2S)-2-amino-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 15.57349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1257831
• LogD (pH = 7.4): 0.48952353
• Log P: 1.5493162
• 摩尔折射率: 87.9032 cm^3
• 极化性: 34.6108 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.57
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 9