benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

• ChemBase编号: 132008
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c1ccc(cc1)COC1C(C(C(C(O1)CO)O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OCC1OC(OCc2ccccc2)C(C(C1O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H25NO7/c23-11-16-18(24)19(25)17(20(29-16)27-12-14-7-3-1-4-8-14)22-21(26)28-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13H2,(H,22,26)
• InChIKey: AQXIHSHRFIPBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• IUPAC传统名: benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• 别名: Benzyl Z-α-D-glucosaminide

登记号

• CAS号: 2862-10-4
• MDL号: MFCD00057501
• PubChem SID: 162226285
• PubChem CID: 3828001

理论计算性质

• Log P: 1.4907894
• 摩尔折射率: 102.6247 cm^3
• 极化性: 40.964558 Å^3
• 极化表面积: 117.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• LogD (pH = 7.4): 1.4907876
• Acid pKa: 12.75087
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.4907894

分子性质

安全信息

• 德国WGK号: 3