(2S)-2-amino-3-methoxy-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 375431
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)N(C(C)C)Cc1cccc(c1)C)N
• InChI: InChI=1S/C15H24N2O2/c1-11(2)17(15(18)14(16)10-19-4)9-13-7-5-6-12(3)8-13/h5-8,11,14H,9-10,16H2,1-4H3/t14-/m0/s1
• InChIKey: JNLKFBCIGVWEFB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-methoxy-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-isopropyl-3-methoxy-N-[(3-methylphenyl)methyl]propanamide
• 别名: (2S)-2-amino-N-isopropyl-3-methoxy-N-(3-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.132957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50275266
• LogD (pH = 7.4): 1.1711346
• Log P: 1.6691922
• 摩尔折射率: 77.229 cm^3
• 极化性: 30.24943 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.69
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6