(2S)-4-methyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]pentanamide

• ChemBase编号: 517478
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-10(2)8-14(17(18)21)19-15(20)9-22-16-12(4)7-6-11(3)13(16)5/h6-7,10,14H,8-9H2,1-5H3,(H2,18,21)(H,19,20)/t14-/m0/s1
• InChIKey: IKYWESUQAZCIIC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]pentanamide
• 别名: (2S)-4-methyl-2-{[(2,3,6-trimethylphenoxy)acetyl]amino}pentanamide

理论计算性质

JChem

• Acid pKa: 12.646799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7444706
• LogD (pH = 7.4): 2.7444685
• Log P: 2.7444706
• 摩尔折射率: 86.5226 cm^3
• 极化性: 33.45246 Å^3
• 极化表面积: 81.42 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: 2
• Log P: 3.2
• LOG S: -4.17
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7