N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280954
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(C(=O)NCC(c2cc(OC)ccc2)N(C)C)cncc1
• Canonical SMILES: COc1cccc(c1)C(N(C)C)CNC(=O)n1cncc1
• InChI: InChI=1S/C15H20N4O2/c1-18(2)14(12-5-4-6-13(9-12)21-3)10-17-15(20)19-8-7-16-11-19/h4-9,11,14H,10H2,1-3H3,(H,17,20)
• InChIKey: XSOGQRQNLVRCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]imidazole-1-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099693
• PubChem SID: 180666485
• PubChem CID: 43327959

理论计算性质

• Acid pKa: 15.296669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7398434
• LogD (pH = 7.4): 0.022712935
• Log P: 0.7099289
• 摩尔折射率: 80.6216 cm^3
• 极化性: 31.170788 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.603

产品相关信息

• 纯度: 95%