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

• ChemBase编号: 557151
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(c(C(=O)OC)cc2)Cl)n(ccn1)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H19ClN4O3/c1-22-8-7-19-15(22)14(10-3-4-10)21-17(24)20-11-5-6-12(13(18)9-11)16(23)25-2/h5-10,14H,3-4H2,1-2H3,(H2,20,21,24)
• InChIKey: PUXKVRHMHYMBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-({[cyclopropyl(1-methylimidazol-2-yl)methyl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-4-[({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.558968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0979717
• LogD (pH = 7.4): 2.5891511
• Log P: 2.6039875
• 摩尔折射率: 94.8029 cm^3
• 极化性: 35.694695 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6