(2R)-2-amino-N-[(2-chlorophenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 473364
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)[C@@H](Cc1ccccc1)N
• Canonical SMILES: C=CCN(C(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O/c1-2-12-22(14-16-10-6-7-11-17(16)20)19(23)18(21)13-15-8-4-3-5-9-15/h2-11,18H,1,12-14,21H2/t18-/m1/s1
• InChIKey: CENSYUVLHWBXST-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[(2-chlorophenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-[(2-chlorophenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide
• Synonyms: (2R)-N-allyl-2-amino-N-(2-chlorobenzyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3867958
• LogD (pH = 7.4): 3.0807998
• Log P: 3.7777922
• Molar Refractivity: 95.312 cm^3
• Polarizability: 37.177494 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -4.79
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7