N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 743644
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1)c1occc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-20(16-9-13-27-18-5-2-1-4-15(18)14-16)22-17-7-10-23(11-8-17)21(25)19-6-3-12-26-19/h1-6,12,16-17H,7-11,13-14H2,(H,22,24)
• InChIKey: AJVOUYIKBXQYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.983914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5521996
• LogD (pH = 7.4): 1.5521998
• Log P: 1.5521998
• Molar Refractivity: 100.7753 cm^3
• Polarizability: 38.492096 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.59