N-[2-(4-fluorophenyl)ethyl]-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide

• ChemBase编号: 819612
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(CN[C@H](c1ccccc1)CO)NCCc1ccc(F)cc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NCC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2/c19-16-8-6-14(7-9-16)10-11-20-18(23)12-21-17(13-22)15-4-2-1-3-5-15/h1-9,17,21-22H,10-13H2,(H,20,23)/t17-/m0/s1
• InChIKey: JOWDKTYSWPAIRH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.6662445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.27369463
• LogD (pH = 7.4): 1.430282
• Log P: 1.9518127
• 摩尔折射率: 87.656 cm^3
• 极化性: 33.974 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8