N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(2,3-dimethylphenyl)propanediamide

• ChemBase编号: 382211
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)CC(=O)Nc2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)ccc1F)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H20F2N2O2/c1-12-4-3-5-17(13(12)2)23-18(25)11-19(26)24-20(8-9-20)15-10-14(21)6-7-16(15)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: LXVIPNNBGSNOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(2,3-dimethylphenyl)propanediamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(2,3-dimethylphenyl)propanediamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(2,3-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.171732
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.945971
• LogD (pH = 7.4): 3.9459646
• Log P: 3.945971
• 摩尔折射率: 96.2126 cm^3
• 极化性: 35.54425 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5