N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase编号: 633460
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cc(CC(=O)N(Cc1c(OCC(C)C)cccc1)C)cc2)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Cc1ccc2c(c1)nc([nH]2)C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)14-27-21-8-6-5-7-18(21)13-25(4)22(26)12-17-9-10-19-20(11-17)24-16(3)23-19/h5-11,15H,12-14H2,1-4H3,(H,23,24)
• InChIKey: HFXPWLCLQNYNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.715336
• LogD (pH = 7.4): 3.4415514
• Log P: 3.4718316
• 摩尔折射率: 107.1524 cm^3
• 极化性: 42.635197 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.04
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7