N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide

• ChemBase编号: 862929
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(CCN(CC)CC)CC)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-9-10-19(24)21-18-13-11-17(12-14-18)20(25)23(8-4)16-15-22(6-2)7-3/h11-14H,5-10,15-16H2,1-4H3,(H,21,24)
• InChIKey: MMVDTQPCGLLXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.6032295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.019504936
• LogD (pH = 7.4): 1.5679821
• Log P: 3.1876903
• 摩尔折射率: 105.8866 cm^3
• 极化性: 39.8225 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 11