N-(2,3-dimethylphenyl)-N'-[(4-fluorophenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide

• ChemBase编号: 409064
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(Cc1ccc(F)cc1)CC#C
• Canonical SMILES: C#CCN(C(=O)CC(=O)Nc1cccc(c1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c1-4-12-24(14-17-8-10-18(22)11-9-17)21(26)13-20(25)23-19-7-5-6-15(2)16(19)3/h1,5-11H,12-14H2,2-3H3,(H,23,25)
• InChIKey: NIXXVJUKXNSQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[(4-fluorophenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[(4-fluorophenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• 别名: N'-(2,3-dimethylphenyl)-N-(4-fluorobenzyl)-N-prop-2-yn-1-ylmalonamide

理论计算性质

JChem

• Acid pKa: 13.09346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.865695
• LogD (pH = 7.4): 3.865694
• Log P: 3.865695
• 摩尔折射率: 101.3723 cm^3
• 极化性: 37.304214 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: 3.38
• LOG S: -4.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7