1-benzoyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

• ChemBase编号: 3903
• 分子式: C14H18N2O7
• 平均质量: 326.30192
• 单一同位素质量: 326.11140093
• SMILES: OC[C@@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m0/s1
• InChIKey: JSBCZGSPFATCOV-JPYZYGQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• IUPAC传统名: 1-benzoyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• 别名: N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea

登记号

• PubChem SID: 46507569; 160967338
• PubChem CID: 46936946

理论计算性质

JChem

• Acid pKa: 10.368605
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -1.7113445
• LogD (pH = 7.4): -1.7118
• Log P: -1.7113372
• 摩尔折射率: 75.9378 cm^3
• 极化性: 29.93902 Å^3
• 极化表面积: 148.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.13
• LOG S: -1.16
• 溶解度: 2.24e+01 g/l

详细说明

DrugBank - DB04295

Drug information: experimental