N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 541395
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O4/c24-15-5-8-23(9-6-15)13-16-11-18(22-27-16)20(25)21-12-19-17-4-2-1-3-14(17)7-10-26-19/h1-4,11,15,19,24H,5-10,12-13H2,(H,21,25)
• InChIKey: QSXCNLNPNLTCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.181167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6298077
• LogD (pH = 7.4): 0.64242774
• Log P: 0.7545686
• Molar Refractivity: 101.8835 cm^3
• Polarizability: 38.492275 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.62
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5