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

• ChemBase编号: 474788
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(COC)C)CC(=O)Nc1c(c(ccc1)C)C
• Canonical SMILES: COCC(N(C(=O)CC(=O)Nc1cccc(c1C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O3/c1-15-8-7-11-20(17(15)3)24-21(26)12-22(27)25(16(2)14-28-4)13-18-9-5-6-10-19(18)23/h5-11,16H,12-14H2,1-4H3,(H,24,26)
• InChIKey: JPEJATSOGMFQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)propanediamide
• 别名: N'-(2,3-dimethylphenyl)-N-(2-fluorobenzyl)-N-(2-methoxy-1-methylethyl)malonamide

理论计算性质

Provided by Chembridge

• LOG S: -4.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.46

JChem

• 摩尔折射率: 109.2544 cm^3
• 极化性: 40.94281 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.113432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0072117
• LogD (pH = 7.4): 4.0072107
• Log P: 4.0072117