N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase ID: 707078
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(C(=O)N[C@H]([C@H](c2ccccc2)O)CO)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H27N3O4/c1-22-9-11-23(12-10-22)13-16-7-8-18(27-16)20(26)21-17(14-24)19(25)15-5-3-2-4-6-15/h2-8,17,19,24-25H,9-14H2,1H3,(H,21,26)/t17-,19-/m0/s1
• InChIKey: MVAKXKBLAJTPQS-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9145826
• LogD (pH = 7.4): -0.20529087
• Log P: 0.28012952
• Molar Refractivity: 103.4319 cm^3
• Polarizability: 39.769554 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.08
• LOG S: -3.3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 7