ethyl 2-[4-({[2-(1H-imidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 699647
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(Nc1ccc(CC(=O)OCC)cc1)NCCn1cncc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCCn1cncc1
• InChI: InChI=1S/C16H20N4O3/c1-2-23-15(21)11-13-3-5-14(6-4-13)19-16(22)18-8-10-20-9-7-17-12-20/h3-7,9,12H,2,8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: CMEUCNQOUGFPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[2-(1H-imidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[2-(imidazol-1-yl)ethyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({[2-(1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.564128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6167418
• LogD (pH = 7.4): 1.081078
• Log P: 1.148464
• 摩尔折射率: 87.2602 cm^3
• 极化性: 32.747555 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.59
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8