N-({1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 696701
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(noc2c1cccc2)CC(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c24-19(11-16-15-6-1-2-7-17(15)27-22-16)23-9-3-5-14(13-23)12-21-20(25)18-8-4-10-26-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,25)
• InChIKey: QSRTVJDSAFLZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[2-(1,2-benzisoxazol-3-yl)acetyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4672801
• LogD (pH = 7.4): 1.4672801
• Log P: 1.4672801
• Molar Refractivity: 98.9851 cm^3
• Polarizability: 38.358723 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 5