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

• ChemBase编号: 562839
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(cc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)cc1OC)OC)O
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO5/c1-14(24)23-17-12-18(9-15-7-5-4-6-8-15)28-19(13-17)16-10-20(26-2)22(25)21(11-16)27-3/h4-8,10-11,17-19,25H,9,12-13H2,1-3H3,(H,23,24)/t17-,18+,19+/m1/s1
• InChIKey: VCZHJEGXCGIWDV-QYZOEREBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3927398
• LogD (pH = 7.4): 2.3874545
• Log P: 2.3928075
• 摩尔折射率: 106.066 cm^3
• 极化性: 41.39286 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.0
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6