N-[(2S,4R,6R)-2-[(benzyloxy)methyl]-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase编号: 831526
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: [C@H]1(O[C@@H](C[C@@H](C1)NC(=O)C)COCc1ccccc1)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)COCc1ccccc1
• InChI: InChI=1S/C22H26FNO4/c1-15(25)24-18-11-19(14-27-13-16-6-4-3-5-7-16)28-21(12-18)17-8-9-20(23)22(10-17)26-2/h3-10,18-19,21H,11-14H2,1-2H3,(H,24,25)/t18-,19-,21+/m0/s1
• InChIKey: RABNRHJPJJIXIG-IRFCIJBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6611092
• LogD (pH = 7.4): 2.6611094
• Log P: 2.6611094
• 摩尔折射率: 104.1268 cm^3
• 极化性: 40.541656 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: 2.03
• LOG S: -3.76
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7