N-[(2S,4R,6S)-2-ethyl-6-(3-phenoxyphenyl)oxan-4-yl]acetamide

• ChemBase编号: 436376
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-3-18-13-17(22-15(2)23)14-21(25-18)16-8-7-11-20(12-16)24-19-9-5-4-6-10-19/h4-12,17-18,21H,3,13-14H2,1-2H3,(H,22,23)/t17-,18+,21+/m1/s1
• InChIKey: BKRRHCMVCALIFD-LQWHRVPQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-(3-phenoxyphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-(3-phenoxyphenyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(3-phenoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3836
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3781986
• LogD (pH = 7.4): 3.3781986
• Log P: 3.3781986
• 摩尔折射率: 97.3045 cm^3
• 极化性: 38.397934 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.46
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5