N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-chloro-5-acetamido-N-methylbenzamide

• ChemBase编号: 850619
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)cccc3)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(CCc1nc2c([nH]1)cccc2)C)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12(25)21-13-7-8-15(20)14(11-13)19(26)24(2)10-9-18-22-16-5-3-4-6-17(16)23-18/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: REKNJPWHLAMLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-chloro-5-acetamido-N-methylbenzamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-chloro-5-acetamido-N-methylbenzamide
• 别名: 5-(acetylamino)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-chloro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.802876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.207276
• LogD (pH = 7.4): 2.4300597
• Log P: 2.4339037
• 摩尔折射率: 102.1471 cm^3
• 极化性: 39.352295 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5