(2S)-2-amino-3-methoxy-N-[2-(3-phenylpropoxy)phenyl]propanamide

• ChemBase ID: 422712
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)Nc1ccccc1OCCCc1ccccc1)N
• InChI: InChI=1S/C19H24N2O3/c1-23-14-16(20)19(22)21-17-11-5-6-12-18(17)24-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,16H,7,10,13-14,20H2,1H3,(H,21,22)/t16-/m0/s1
• InChIKey: VTYOYQGRVRLXRQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methoxy-N-[2-(3-phenylpropoxy)phenyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-methoxy-N-[2-(3-phenylpropoxy)phenyl]propanamide
• Synonyms: (2S)-2-amino-3-methoxy-N-[2-(3-phenylpropoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71393895
• LogD (pH = 7.4): 2.351931
• Log P: 2.751839
• Molar Refractivity: 95.5013 cm^3
• Polarizability: 36.82988 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.29
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9