2-chloro-5-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 615687
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)c1)Cl
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)NC(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H24ClN5O2/c1-18(2,3)15(10-24-8-7-21-11-24)23-17(26)22-12-5-6-14(19)13(9-12)16(25)20-4/h5-9,11,15H,10H2,1-4H3,(H,20,25)(H2,22,23,26)
• InChIKey: ARFGRXJUNFTAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-({[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-N-methylbenzamide
• 别名: 2-chloro-5-[({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.904828
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8369993
• LogD (pH = 7.4): 2.3013692
• Log P: 2.3684459
• 摩尔折射率: 103.0273 cm^3
• 极化性: 38.557503 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6