N-[(2S,4R,6S)-2-ethyl-6-(2-methylnaphthalen-1-yl)oxan-4-yl]acetamide

• ChemBase编号: 558037
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: [C@H]1(c2c3c(ccc2C)cccc3)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c(C)ccc2c1cccc2
• InChI: InChI=1S/C20H25NO2/c1-4-17-11-16(21-14(3)22)12-19(23-17)20-13(2)9-10-15-7-5-6-8-18(15)20/h5-10,16-17,19H,4,11-12H2,1-3H3,(H,21,22)/t16-,17+,19+/m1/s1
• InChIKey: HBUYWGXZZWXLHR-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-(2-methylnaphthalen-1-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-(2-methylnaphthalen-1-yl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(2-methyl-1-naphthyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.083656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3808095
• LogD (pH = 7.4): 3.3808095
• Log P: 3.3808095
• 摩尔折射率: 92.5551 cm^3
• 极化性: 37.379166 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: 2.78
• LOG S: -3.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3