3-[(2-fluorophenyl)formamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide

• ChemBase编号: 574575
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)CO)c(F)cccc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O3/c20-17-9-5-4-8-16(17)19(25)21-11-10-18(24)22-15(13-23)12-14-6-2-1-3-7-14/h1-9,15,23H,10-13H2,(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: XKPYVTPAXQHJJQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• 别名: N-(3-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.238815
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.704793
• LogD (pH = 7.4): 1.7047924
• Log P: 1.704793
• 摩尔折射率: 93.0825 cm^3
• 极化性: 35.316704 Å^3
• 极化表面积: 78.43 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: 1.75
• LOG S: -3.21
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8