N-[(2S,4R,6S)-2-(3-ethoxy-4-methoxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 459782
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: O1[C@H](c2cc(c(cc2)OC)OCC)C[C@H](NC(=O)C)C[C@@H]1CC(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO4/c1-6-24-20-10-15(7-8-18(20)23-5)19-12-16(21-14(4)22)11-17(25-19)9-13(2)3/h7-8,10,13,16-17,19H,6,9,11-12H2,1-5H3,(H,21,22)/t16-,17+,19+/m1/s1
• InChIKey: PSIGPLUAWQPQOE-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(3-ethoxy-4-methoxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(3-ethoxy-4-methoxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(3-ethoxy-4-methoxyphenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.630606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6509645
• LogD (pH = 7.4): 2.6509647
• Log P: 2.6509647
• 摩尔折射率: 97.8883 cm^3
• 极化性: 38.63053 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7