N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide

• ChemBase编号: 566506
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(CN(C2CCOCC2)CC)ccc1
• Canonical SMILES: CCN(C1CCOCC1)Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-2-25(18-8-10-27-11-9-18)14-15-4-3-5-16(12-15)21(26)24-20-7-6-17(22)13-19(20)23/h3-7,12-13,18H,2,8-11,14H2,1H3,(H,24,26)
• InChIKey: QXEYTHOCJUGGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[ethyl(oxan-4-yl)amino]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.146245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3186992
• LogD (pH = 7.4): 1.8048079
• Log P: 3.6099253
• 摩尔折射率: 103.7911 cm^3
• 极化性: 38.488663 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6