N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(quinolin-3-yl)oxan-4-yl]acetamide

• ChemBase编号: 751306
• 分子式: C22H20F2N2O2
• 平均质量: 382.4032064
• 单一同位素质量: 382.14928433
• SMILES: O1[C@H](c2cc3c(nc2)cccc3)C[C@@H](C[C@@H]1c1cc(cc(c1)F)F)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H20F2N2O2/c1-13(27)26-19-10-21(15-7-17(23)9-18(24)8-15)28-22(11-19)16-6-14-4-2-3-5-20(14)25-12-16/h2-9,12,19,21-22H,10-11H2,1H3,(H,26,27)/t19-,21-,22+/m1/s1
• InChIKey: PJWLOFJMZBAKMZ-FCEUIQTBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(quinolin-3-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(quinolin-3-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(3,5-difluorophenyl)-6-quinolin-3-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.313457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1517012
• LogD (pH = 7.4): 3.165928
• Log P: 3.1661127
• 摩尔折射率: 100.7578 cm^3
• 极化性: 39.895966 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3