(2S,3R)-2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-3-hydroxybutanamide

• ChemBase ID: 549063
• Molecular Formular: C14H18Cl2N2O3
• Molecular Mass: 333.21032
• Monoisotopic Mass: 332.06944781
• SMILES: [C@@H](NCc1cc(c(c(c1)Cl)OCC=C)Cl)(C(=O)N)[C@H](O)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C14H18Cl2N2O3/c1-3-4-21-13-10(15)5-9(6-11(13)16)7-18-12(8(2)19)14(17)20/h3,5-6,8,12,18-19H,1,4,7H2,2H3,(H2,17,20)/t8-,12+/m1/s1
• InChIKey: GHOUCOVXDNVGFJ-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-{[4-(allyloxy)-3,5-dichlorobenzyl]amino}-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08985293
• LogD (pH = 7.4): 1.5494682
• Log P: 1.9227326
• Molar Refractivity: 82.9047 cm^3
• Polarizability: 32.693817 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8