3-[(2S)-2-amino-3-phenylpropanamido]-4-chloro-N,N-diethylbenzamide

• ChemBase ID: 338126
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(c1cc(NC(=O)[C@H](Cc2ccccc2)N)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)[C@H](Cc1ccccc1)N)Cl)CC
• InChI: InChI=1S/C20H24ClN3O2/c1-3-24(4-2)20(26)15-10-11-16(21)18(13-15)23-19(25)17(22)12-14-8-6-5-7-9-14/h5-11,13,17H,3-4,12,22H2,1-2H3,(H,23,25)/t17-/m0/s1
• InChIKey: JUMCFCGGTNFMQY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-amino-3-phenylpropanamido]-4-chloro-N,N-diethylbenzamide
• IUPAC Traditional name: 3-[(2S)-2-amino-3-phenylpropanamido]-4-chloro-N,N-diethylbenzamide
• Synonyms: 3-{[(2S)-2-amino-3-phenylpropanoyl]amino}-4-chloro-N,N-diethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7389708
• LogD (pH = 7.4): 2.432923
• Log P: 3.12757
• Molar Refractivity: 106.5674 cm^3
• Polarizability: 40.248734 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.59
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7