3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]propanoic acid

• ChemBase编号: 311638
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: O1c2c(OCC1CNC(=O)CCC(=O)O)cccc2
• Canonical SMILES: O=C(CCC(=O)O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H15NO5/c15-12(5-6-13(16)17)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-4,9H,5-8H2,(H,14,15)(H,16,17)
• InChIKey: HCGXNPQDNIEHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]propanoic acid
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-4-oxobutanoic acid

登记号

• CAS号: 337497-09-3
• MDL号: MFCD01100693

理论计算性质

• 极化表面积: 84.86 Å^2
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4194748
• LogD (pH = 7.4): -2.9181945
• Log P: 0.39287096
• 摩尔折射率: 64.9725 cm^3
• 极化性: 25.659258 Å^3