N-(3-{[(2,3-dihydroxypropyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide

• ChemBase编号: 412974
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)NCC(O)CO
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCC(CO)O
• InChI: InChI=1S/C14H21N3O5/c1-9-11(16-13(20)8-22-2)4-3-5-12(9)17-14(21)15-6-10(19)7-18/h3-5,10,18-19H,6-8H2,1-2H3,(H,16,20)(H2,15,17,21)
• InChIKey: KWZAOFGZSOAMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,3-dihydroxypropyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(3-{[(2,3-dihydroxypropyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• 别名: N-[3-({[(2,3-dihydroxypropyl)amino]carbonyl}amino)-2-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.785382
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.64234006
• LogD (pH = 7.4): -0.64234173
• Log P: -0.64234
• 摩尔折射率: 83.1068 cm^3
• 极化性: 30.550207 Å^3
• 极化表面积: 119.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 5
• Log P: 0.02
• LOG S: -2.8
• 极化表面积: 119.92 Å^2
• 可自由旋转的化学键: 7