(2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methylpentanediamide

• ChemBase编号: 315970
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)([C@@H](NC(=O)C)CCC(=O)N)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: CN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H27N3O4/c1-12-9-13(2)11-15(10-12)25-8-7-21(4)18(24)16(20-14(3)22)5-6-17(19)23/h9-11,16H,5-8H2,1-4H3,(H2,19,23)(H,20,22)/t16-/m0/s1
• InChIKey: GNOKAHHIUGXHKO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methylpentanediamide
• IUPAC传统名: (2S)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-acetamido-N-methylpentanediamide
• 别名: (2S)-2-(acetylamino)-N~1~-[2-(3,5-dimethylphenoxy)ethyl]-N~1~-methylpentanediamide

理论计算性质

JChem

• Acid pKa: 12.533817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39134377
• LogD (pH = 7.4): 0.39134106
• Log P: 0.39134386
• 摩尔折射率: 94.8039 cm^3
• 极化性: 36.607594 Å^3
• 极化表面积: 101.73 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: 0.64
• LOG S: -2.29
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 9