1-(2-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]cyclopropane-1-carboxamide

• ChemBase编号: 539766
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: C1(C(=O)N[C@H](c2ccccc2)CO)(CC1)c1c(F)cccc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H18FNO2/c19-15-9-5-4-8-14(15)18(10-11-18)17(22)20-16(12-21)13-6-2-1-3-7-13/h1-9,16,21H,10-12H2,(H,20,22)/t16-/m0/s1
• InChIKey: CQZSRWKOHDDNAS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.181367
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8998423
• LogD (pH = 7.4): 2.899836
• Log P: 2.8998423
• 摩尔折射率: 82.1493 cm^3
• 极化性: 31.718746 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5