N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 702606
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C15H18F2N2O2/c1-3-11-5-4-8-19(11)15(20)18-13-7-6-12(9-10(13)2)21-14(16)17/h4-7,9,11,14H,3,8H2,1-2H3,(H,18,20)
• InChIKey: FJVCBUAOTIEWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9020593
• LogD (pH = 7.4): 3.902059
• Log P: 3.9020593
• 摩尔折射率: 78.1968 cm^3
• 极化性: 28.351843 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4