methyl 2-chloro-4-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)benzoate

• ChemBase编号: 343279
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: c1(c(cc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23ClN4O3/c1-18(2,3)15(10-23-8-7-20-11-23)22-17(25)21-12-5-6-13(14(19)9-12)16(24)26-4/h5-9,11,15H,10H2,1-4H3,(H2,21,22,25)
• InChIKey: UHCSDDJDNXZJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-({[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-4-[({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.590216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.76616
• LogD (pH = 7.4): 3.2305284
• Log P: 3.2976065
• 摩尔折射率: 101.0775 cm^3
• 极化性: 38.31945 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 3.73
• LOG S: -5.15
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7