ethyl 2-chloro-5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate

• ChemBase编号: 758826
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(C(=O)OCC)c(ccc(NC(=O)N(Cc2n(ccn2)CC)C)c1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C17H21ClN4O3/c1-4-22-9-8-19-15(22)11-21(3)17(24)20-12-6-7-14(18)13(10-12)16(23)25-5-2/h6-10H,4-5,11H2,1-3H3,(H,20,24)
• InChIKey: UQCCFNHUBRLUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• IUPAC传统名: ethyl 2-chloro-5-({[(1-ethylimidazol-2-yl)methyl](methyl)carbamoyl}amino)benzoate
• 别名: ethyl 2-chloro-5-({[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.0232115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0149057
• LogD (pH = 7.4): 2.5321178
• Log P: 2.5487459
• 摩尔折射率: 97.5095 cm^3
• 极化性: 36.405067 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7