N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide

• ChemBase编号: 475511
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N([C@H]1COC[C@@H]1O)C)C
• InChI: InChI=1S/C16H23N3O5/c1-10-4-5-11(17-15(21)9-23-3)6-12(10)18-16(22)19(2)13-7-24-8-14(13)20/h4-6,13-14,20H,7-9H2,1-3H3,(H,17,21)(H,18,22)/t13-,14-/m0/s1
• InChIKey: AIBOAOVNUOTHPM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• 别名: N-[3-({[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]carbonyl}amino)-4-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.792343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11270464
• LogD (pH = 7.4): 0.11270299
• Log P: 0.11270467
• 摩尔折射率: 90.4559 cm^3
• 极化性: 33.561436 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.79
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 5