2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid

• ChemBase编号: 225288
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: C(C(=O)O)(CC(=O)Nc1cc(OC)ccc1)CN(CCO)C
• Canonical SMILES: OCCN(CC(C(=O)O)CC(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C15H22N2O5/c1-17(6-7-18)10-11(15(20)21)8-14(19)16-12-4-3-5-13(9-12)22-2/h3-5,9,11,18H,6-8,10H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: GPDSAFDUGCWDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid
• IUPAC传统名: 2-{[(2-hydroxyethyl)(methyl)amino]methyl}-3-[(3-methoxyphenyl)carbamoyl]propanoic acid

登记号

• PubChem SID: 164281198
• PubChem CID: 56763502

理论计算性质

• Acid pKa: 3.0381408
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.572606
• LogD (pH = 7.4): -2.5754423
• Log P: -2.5718694
• 摩尔折射率: 82.6458 cm^3
• 极化性: 31.490213 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds