N'-methyl-N'-{[2-(2-methylpropoxy)phenyl]methyl}pentanediamide

• ChemBase编号: 313988
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C(=O)CCCC(=O)N)(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCCC(=O)N)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13(2)12-22-15-8-5-4-7-14(15)11-19(3)17(21)10-6-9-16(18)20/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,18,20)
• InChIKey: ZBZYMIMUVZQDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N'-{[2-(2-methylpropoxy)phenyl]methyl}pentanediamide
• IUPAC传统名: N'-methyl-N'-{[2-(2-methylpropoxy)phenyl]methyl}pentanediamide
• 别名: N-(2-isobutoxybenzyl)-N-methylpentanediamide

理论计算性质

JChem

• Acid pKa: 15.936541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6906575
• LogD (pH = 7.4): 1.6906576
• Log P: 1.6906576
• 摩尔折射率: 86.3958 cm^3
• 极化性: 33.676075 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.19
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 9