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

• ChemBase编号: 625511
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC)c1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H27NO2/c1-4-20-13-19(23-16(3)24)14-22(25-20)18-11-9-17(10-12-18)21-8-6-5-7-15(21)2/h5-12,19-20,22H,4,13-14H2,1-3H3,(H,23,24)/t19-,20+,22+/m1/s1
• InChIKey: KAIQRAKMOZRVGK-URVUXULASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.038558
• LogD (pH = 7.4): 4.038558
• Log P: 4.038558
• 摩尔折射率: 101.2411 cm^3
• 极化性: 40.83736 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.43
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4