N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 582498
• Molecular Formular: C19H21ClN4O3
• Molecular Mass: 388.84804
• Monoisotopic Mass: 388.13021823
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H21ClN4O3/c20-13-1-2-17-12(7-13)8-14(22-17)10-21-19(26)18-9-16(27-23-18)11-24-5-3-15(25)4-6-24/h1-2,7-9,15,22,25H,3-6,10-11H2,(H,21,26)
• InChIKey: VCFZYWKXBRHEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.259723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.05960198
• LogD (pH = 7.4): 1.2125752
• Log P: 1.3246963
• Molar Refractivity: 103.629 cm^3
• Polarizability: 40.1373 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.21
• LOG S: -3.52
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 5