N-(2,4-difluorophenyl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 407318
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(CN(C(c2nocc2)C)C)ccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2N3O2/c1-13(18-8-9-27-24-18)25(2)12-14-4-3-5-15(10-14)20(26)23-19-7-6-16(21)11-17(19)22/h3-11,13H,12H2,1-2H3,(H,23,26)
• InChIKey: LMAXCHCEHVNWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.145372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0420613
• LogD (pH = 7.4): 3.985663
• Log P: 4.031186
• 摩尔折射率: 100.5933 cm^3
• 极化性: 36.766994 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6