N-[(2R,4R,6S)-2-tert-butyl-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide

• ChemBase编号: 495321
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C)c1cc(c(cc1C)C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cc(C)c(cc1C)C)C(C)(C)C
• InChI: InChI=1S/C20H31NO2/c1-12-8-14(3)17(9-13(12)2)18-10-16(21-15(4)22)11-19(23-18)20(5,6)7/h8-9,16,18-19H,10-11H2,1-7H3,(H,21,22)/t16-,18-,19+/m0/s1
• InChIKey: LFPQINJHTJICCG-YTQUADARSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(2,4,5-trimethylphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.18315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.161149
• LogD (pH = 7.4): 4.1611495
• Log P: 4.1611495
• 摩尔折射率: 95.057 cm^3
• 极化性: 37.051167 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3