N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[3-(propan-2-yl)-1,2-oxazol-5-yl]oxan-4-yl]acetamide

• ChemBase编号: 832312
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(cc(no1)C(C)C)[C@H]1O[C@@H](c2cc(cc(c2)F)F)C[C@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H22F2N2O3/c1-10(2)16-9-19(26-23-16)18-8-15(22-11(3)24)7-17(25-18)12-4-13(20)6-14(21)5-12/h4-6,9-10,15,17-18H,7-8H2,1-3H3,(H,22,24)/t15-,17-,18+/m1/s1
• InChIKey: GPIAXFLRROXXGE-NXHRZFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-[3-(propan-2-yl)-1,2-oxazol-5-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(3-isopropyl-1,2-oxazol-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(3,5-difluorophenyl)-6-(3-isopropylisoxazol-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.88761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6678948
• LogD (pH = 7.4): 2.6678967
• Log P: 2.667897
• 摩尔折射率: 91.9489 cm^3
• 极化性: 34.854687 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.82
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4