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

• ChemBase编号: 692727
• 分子式: C11H17N3O5
• 平均质量: 271.26978
• 单一同位素质量: 271.11682066
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CC1OCCOC1)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)CC1COCCO1
• InChI: InChI=1S/C11H17N3O5/c1-14(4-7-6-18-2-3-19-7)5-8-9(10(15)16)13-11(17)12-8/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17)
• InChIKey: MNASIQQPVXTHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8814287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8096814
• LogD (pH = 7.4): -4.0904317
• Log P: -3.8073742
• 摩尔折射率: 66.5277 cm^3
• 极化性: 25.24225 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.15
• 极化表面积: 107.65 Å^2
• 可自由旋转的化学键: 5