4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 651020
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)COC
• InChI: InChI=1S/C24H34N2O4/c1-27-17-20-4-3-9-25(14-20)13-19-5-8-24-21(12-19)15-26(10-11-29-24)16-22-6-7-23(30-22)18-28-2/h5-8,12,20H,3-4,9-11,13-18H2,1-2H3
• InChIKey: PTZCBTQBEPOFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[5-(methoxymethyl)-2-furyl]methyl}-7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6992835
• LogD (pH = 7.4): 0.9856593
• Log P: 2.5706844
• Molar Refractivity: 119.2804 cm^3
• Polarizability: 46.208138 Å^3
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -2.24
• Polar Surface Area: 47.31 Å^2
• Rotatable Bonds: 6