3-{4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl}benzamide

• ChemBase编号: 4833
• 分子式: C21H18F2N2O
• 平均质量: 352.3772264
• 单一同位素质量: 352.13871965
• SMILES: c1c(c(cc(c1)F)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F
• Canonical SMILES: Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F
• InChI: InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
• InChIKey: JYKFWUXBFJJDTP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl}benzamide
• IUPAC传统名: 3-{4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl}benzamide
• 别名: 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide

登记号

• PubChem SID: 99443652; 160968265
• PubChem CID: 24832041

理论计算性质

JChem

• Acid pKa: 14.64005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9660272
• LogD (pH = 7.4): 1.8950173
• Log P: 3.9551852
• 摩尔折射率: 98.2166 cm^3
• 极化性: 38.122017 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -5.48
• 溶解度: 1.17e-03 g/l

详细说明

DrugBank - DB07181

Drug information: experimental