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

• ChemBase编号: 528514
• 分子式: C19H18ClF2NO3
• 平均质量: 381.8009264
• 单一同位素质量: 381.09432756
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1c1cc(c(cc1)O)Cl)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClF2NO3/c1-10(24)23-15-8-18(11-2-3-17(25)16(20)6-11)26-19(9-15)12-4-13(21)7-14(22)5-12/h2-7,15,18-19,25H,8-9H2,1H3,(H,23,24)/t15-,18-,19+/m0/s1
• InChIKey: QZNJPWCWYWNDRQ-ZYSHUDEJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9112062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3072674
• LogD (pH = 7.4): 3.1931968
• Log P: 3.3089375
• 摩尔折射率: 93.6222 cm^3
• 极化性: 35.920506 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 1.97
• LOG S: -3.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3