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

• ChemBase编号: 330969
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: O1[C@H](c2cc(cc(c2)OC)OC)C[C@@H](C[C@@H]1c1ccc(cc1)F)NC(=O)C
• Canonical SMILES: COc1cc(OC)cc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-13(24)23-17-10-20(14-4-6-16(22)7-5-14)27-21(11-17)15-8-18(25-2)12-19(9-15)26-3/h4-9,12,17,20-21H,10-11H2,1-3H3,(H,23,24)/t17-,20-,21+/m1/s1
• InChIKey: BBOZGWDQNAAQOM-UIFIKXQLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5504136
• LogD (pH = 7.4): 2.5504136
• Log P: 2.5504136
• 摩尔折射率: 99.5465 cm^3
• 极化性: 38.68883 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5