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

• ChemBase编号: 670080
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1c(ccc(c1)NC(=O)C)Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1nc2c(n1C)cccc2)C)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12(25)21-13-8-9-15(20)14(10-13)19(26)23(2)11-18-22-16-6-4-5-7-17(16)24(18)3/h4-10H,11H2,1-3H3,(H,21,25)
• InChIKey: MXHQIURBKATVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3272972
• LogD (pH = 7.4): 2.4192472
• Log P: 2.420567
• 摩尔折射率: 102.3444 cm^3
• 极化性: 39.271496 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4