2-methanesulfonyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase编号: 857841
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)CS(=O)(=O)C)C(C)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-9(2)14(18-13(19)8-22(4,20)21)15-16-11-6-5-10(3)7-12(11)17-15/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: QUEUKEXCSPKAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-methanesulfonyl-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.576127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86406267
• LogD (pH = 7.4): 1.0717611
• Log P: 1.1038913
• 摩尔折射率: 84.4683 cm^3
• 极化性: 34.67892 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.83
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5