N-[(2R,4R,6S)-2-tert-butyl-6-(6-chloro-2-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase编号: 738836
• 分子式: C18H25ClFNO3
• 平均质量: 357.8474032
• 单一同位素质量: 357.15069957
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C(C)(C)C)c(c(ccc1Cl)OC)F
• Canonical SMILES: COc1ccc(c(c1F)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C)Cl
• InChI: InChI=1S/C18H25ClFNO3/c1-10(22)21-11-8-14(24-15(9-11)18(2,3)4)16-12(19)6-7-13(23-5)17(16)20/h6-7,11,14-15H,8-9H2,1-5H3,(H,21,22)/t11-,14-,15+/m0/s1
• InChIKey: DDOGOPLGYPZMPZ-TUKIKUTGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2099605
• LogD (pH = 7.4): 3.2099605
• Log P: 3.2099605
• 摩尔折射率: 91.4178 cm^3
• 极化性: 35.861015 Å^3
• 极化表面积: 47.56 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: 2.72
• LOG S: -4.13
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4