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

• ChemBase编号: 664730
• 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)C)c(ccc(NC(=O)N(Cc2n(ccn2)CC)C)c1)Cl
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(c(c1)C(=O)NC(C)C)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-5-24-9-8-20-16(24)11-23(4)18(26)22-13-6-7-15(19)14(10-13)17(25)21-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: DYTPNWJRFGFNCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.50232
• LogD (pH = 7.4): 2.019532
• Log P: 2.0361605
• 摩尔折射率: 103.8781 cm^3
• 极化性: 38.477795 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6