5-{[methyl(oxan-4-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 837856
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CC1CCOCC1)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C12H19N3O4/c1-15(6-8-2-4-19-5-3-8)7-9-10(11(16)17)14-12(18)13-9/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
• InChIKey: LXSDQBXDKUOGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(oxan-4-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[methyl(oxan-4-ylmethyl)amino]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1903405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1865857
• LogD (pH = 7.4): -3.2050948
• Log P: -3.185956
• 摩尔折射率: 70.033 cm^3
• 极化性: 26.31177 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -2.73
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 5