N'-ethyl-N'-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)propanediamide

• ChemBase编号: 706469
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-3-22(13-15-6-8-16(20)9-7-15)19(24)12-18(23)21-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,21,23)
• InChIKey: NKABFGUEVGHAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-ethyl-N'-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)propanediamide
• IUPAC传统名: N'-ethyl-N'-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)propanediamide
• 别名: N-ethyl-N-(4-fluorobenzyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.153678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4809985
• LogD (pH = 7.4): 3.4809978
• Log P: 3.4809985
• 摩尔折射率: 93.4995 cm^3
• 极化性: 34.79561 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6