N-[(2S,4R,6S)-2-ethyl-6-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 354654
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)c(n2nccc2)ccc(c1)F
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H22FN3O2/c1-3-15-10-14(21-12(2)23)11-18(24-15)16-9-13(19)5-6-17(16)22-8-4-7-20-22/h4-9,14-15,18H,3,10-11H2,1-2H3,(H,21,23)/t14-,15+,18+/m1/s1
• InChIKey: NTHKKBVBBUOBLZ-VKJFTORMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-[5-fluoro-2-(pyrazol-1-yl)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-ethyl-6-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.901971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.106375
• LogD (pH = 7.4): 2.1064312
• Log P: 2.106432
• 摩尔折射率: 89.6418 cm^3
• 极化性: 34.81064 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4