N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280938
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(C(=O)NCC(N(CC)CC)c2ccccc2)cncc1
• Canonical SMILES: CCN(C(c1ccccc1)CNC(=O)n1cncc1)CC
• InChI: InChI=1S/C16H22N4O/c1-3-19(4-2)15(14-8-6-5-7-9-14)12-18-16(21)20-11-10-17-13-20/h5-11,13,15H,3-4,12H2,1-2H3,(H,18,21)
• InChIKey: SHFDZRNXYGWTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-phenylethyl]imidazole-1-carboxamide
• 别名: N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099676
• PubChem SID: 180666469
• PubChem CID: 43145403

理论计算性质

• Acid pKa: 15.296664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5056845
• LogD (pH = 7.4): 0.17077065
• Log P: 1.5812161
• 摩尔折射率: 83.6556 cm^3
• 极化性: 32.335636 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.742

产品相关信息

• 纯度: 95%