carbonic acid; oxan-3-ylmethanamine

• ChemBase编号: 310258
• 分子式: C7H15NO4
• 平均质量: 177.1983
• 单一同位素质量: 177.10010797
• SMILES: C(=O)(O)O.O1CC(CN)CCC1
• Canonical SMILES: OC(=O)O.NCC1CCCOC1
• InChI: InChI=1S/C6H13NO.CH2O3/c7-4-6-2-1-3-8-5-6;2-1(3)4/h6H,1-5,7H2;(H2,2,3,4)
• InChIKey: QKEKCHYOPOPXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: carbonic acid; oxan-3-ylmethanamine
• IUPAC传统名: carbonic acid; oxan-3-ylmethanamine
• 别名: (tetrahydro-2H-pyran-3-ylmethyl)amine - carbonic acid (2:1)

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.1849203
• LogD (pH = 7.4): -2.7320364
• Log P: -0.16211529
• 摩尔折射率: 33.1135 cm^3
• 极化性: 13.269628 Å^3
• 极化表面积: 35.25 Å^2