N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride

• ChemBase编号: 112109
• 分子式: C14H16ClN3O
• 平均质量: 277.74934
• 单一同位素质量: 277.09818983
• SMILES: Cl.O=C(NCCc1c[nH]cn1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCc1c[nH]cn1.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-15-11-17-13;/h1-7,10-11H,8-9H2,(H,15,17)(H,16,18);1H
• InChIKey: UXBTVORDABUOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride
• 别名: CINNAMOYL HISTAMINE HYDROCHLORIDE

登记号

• PubChem SID: 162106613
• PubChem CID: 54606464

理论计算性质

• Acid pKa: 13.100799
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6881874
• LogD (pH = 7.4): 1.4252807
• Log P: 1.4773074
• 摩尔折射率: 71.5234 cm^3
• 极化性: 26.983347 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222592

MP Biomedicals Rare Chemical collection