(2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 736557
• Molecular Formular: C23H23ClFNO4
• Molecular Mass: 431.8844232
• Monoisotopic Mass: 431.12996412
• SMILES: c1(C(c2cc3CN(Cc4oc(cc4)COC)CCOc3cc2)O)c(F)cccc1Cl
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C23H23ClFNO4/c1-28-14-18-7-6-17(30-18)13-26-9-10-29-21-8-5-15(11-16(21)12-26)23(27)22-19(24)3-2-4-20(22)25/h2-8,11,23,27H,9-10,12-14H2,1H3
• InChIKey: OYQQKFNORHDOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6747835
• LogD (pH = 7.4): 3.8450377
• Log P: 3.929581
• Molar Refractivity: 113.6629 cm^3
• Polarizability: 43.606884 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -4.45
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 5