methyl 1-{[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 363691
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: N1(C(=O)c2cocc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cocc1
• InChI: InChI=1S/C22H26N2O5/c1-27-22(26)17-4-7-23(8-5-17)13-16-2-3-20-19(12-16)14-24(9-11-29-20)21(25)18-6-10-28-15-18/h2-3,6,10,12,15,17H,4-5,7-9,11,13-14H2,1H3
• InChIKey: KIIJNKDFURPART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{[4-(furan-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[4-(3-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31918013
• LogD (pH = 7.4): 1.4137903
• Log P: 1.9671621
• Molar Refractivity: 108.2437 cm^3
• Polarizability: 41.414696 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -2.45
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 4