4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid

• ChemBase编号: 403078
• 分子式: C14H18N2O6
• 平均质量: 310.30252
• 单一同位素质量: 310.11648631
• SMILES: C(=O)(N1CC(C(=O)O)OCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOC(C1)C(=O)O)OC
• InChI: InChI=1S/C14H18N2O6/c1-20-9-3-4-11(21-2)10(7-9)15-14(19)16-5-6-22-12(8-16)13(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: ORUTYHOZQZLXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)carbamoyl]morpholine-2-carboxylic acid
• 别名: 4-{[(2,5-dimethoxyphenyl)amino]carbonyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9591696
• LogD (pH = 7.4): -2.9907525
• Log P: 0.4808594
• 摩尔折射率: 77.2219 cm^3
• 极化性: 29.378408 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.84
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4