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

• ChemBase编号: 469578
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: [C@@H]1(O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC)c1c(C)cccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1ccccc1C
• InChI: InChI=1S/C21H25NO2/c1-3-18-13-17(22-21(23)16-10-5-4-6-11-16)14-20(24-18)19-12-8-7-9-15(19)2/h4-12,17-18,20H,3,13-14H2,1-2H3,(H,22,23)/t17-,18+,20+/m1/s1
• InChIKey: IDRKCGJTHVBENE-HBFSDRIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2455072
• LogD (pH = 7.4): 4.2455072
• Log P: 4.2455072
• 摩尔折射率: 96.7754 cm^3
• 极化性: 37.38056 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: 3.55
• LOG S: -4.59
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4