4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 516745
• 分子式: C14H15N3O5
• 平均质量: 305.286
• 单一同位素质量: 305.1011706
• SMILES: c1(C(=O)N2CC(C(=O)O)OCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C14H15N3O5/c18-13(17-5-6-21-12(8-17)14(19)20)11-2-1-10(22-11)7-16-4-3-15-9-16/h1-4,9,12H,5-8H2,(H,19,20)
• InChIKey: LQGZHYBFNVYSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5568259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2863747
• LogD (pH = 7.4): -2.0110629
• Log P: -1.2628402
• 摩尔折射率: 74.5667 cm^3
• 极化性: 28.084848 Å^3
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.73
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 4