N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 494870
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(c1c(NCC=C)cccc1)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: C=CCNc1ccccc1C(=O)N[C@@H](COCc1ccccc1)CO
• InChI: InChI=1S/C20H24N2O3/c1-2-12-21-19-11-7-6-10-18(19)20(24)22-17(13-23)15-25-14-16-8-4-3-5-9-16/h2-11,17,21,23H,1,12-15H2,(H,22,24)/t17-/m1/s1
• InChIKey: VXJAYYCMZWTEOC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9481897
• LogD (pH = 7.4): 2.9487457
• Log P: 2.9487529
• Molar Refractivity: 101.0082 cm^3
• Polarizability: 37.850895 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.13
• LOG S: -4.35
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 10