(2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-methylbutanamide

• ChemBase编号: 574863
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-11(2)14(15(18)20)19-16(21)13-7-5-6-12(10-13)8-9-17(3,4)22/h5-7,10-11,14,22H,8-9H2,1-4H3,(H2,18,20)(H,19,21)/t14-/m0/s1
• InChIKey: KGNACGFSFSHCQZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-methylbutanamide
• IUPAC传统名: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-3-methylbutanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-3-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.868279
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.837894
• LogD (pH = 7.4): 1.8378941
• Log P: 1.8378941
• 摩尔折射率: 86.6583 cm^3
• 极化性: 33.330353 Å^3
• 极化表面积: 92.42 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: 3
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 7