methyl (2S)-3-carbamoyl-2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}propanoate

• ChemBase编号: 525585
• 分子式: C13H15N3O5
• 平均质量: 293.2753
• 单一同位素质量: 293.1011706
• SMILES: n1(c(c2oc(cc2)CO)ncc1)[C@@H](CC(=O)N)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](n1ccnc1c1ccc(o1)CO)CC(=O)N
• InChI: InChI=1S/C13H15N3O5/c1-20-13(19)9(6-11(14)18)16-5-4-15-12(16)10-3-2-8(7-17)21-10/h2-5,9,17H,6-7H2,1H3,(H2,14,18)/t9-/m0/s1
• InChIKey: ZWTNSRDKSMFFRH-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-carbamoyl-2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}propanoate
• IUPAC传统名: methyl (2S)-3-carbamoyl-2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}propanoate
• 别名: methyl (2S)-4-amino-2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.697974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0107232
• LogD (pH = 7.4): -0.9409748
• Log P: -0.9399928
• 摩尔折射率: 81.3006 cm^3
• 极化性: 28.040741 Å^3
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.62
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 7