N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

• ChemBase编号: 3124
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: [C@@H]1(Oc2cccc(c2)C(=O)NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO
• Canonical SMILES: OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1
• InChIKey: FSMWGHKWKYCPKE-QTVCLEQKSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• IUPAC传统名: N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• 别名: BAPG; N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE; N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; 3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside

登记号

• PubChem SID: 160966568; 46506063
• PubChem CID: 445579

理论计算性质

JChem

• Acid pKa: 12.198146
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.20040171
• LogD (pH = 7.4): 0.20039497
• Log P: 0.20040187
• 摩尔折射率: 98.771 cm^3
• 极化性: 38.8427 Å^3
• 极化表面积: 128.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.4
• LOG S: -2.19
• 溶解度: 2.49e+00 g/l

详细说明

DrugBank - DB03446

Drug information: experimental