1-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol

• ChemBase ID: 469717
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c1(C(=O)N2Cc3cc(C(C(C)C)O)ccc3OCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C25H27NO5/c1-16(2)24(27)18-6-9-21-19(14-18)15-26(12-13-30-21)25(28)23-11-10-22(31-23)17-4-7-20(29-3)8-5-17/h4-11,14,16,24,27H,12-13,15H2,1-3H3
• InChIKey: ZCSBHOHMETZRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6730375
• LogD (pH = 7.4): 3.6730375
• Log P: 3.6730375
• Molar Refractivity: 118.1347 cm^3
• Polarizability: 46.539757 Å^3
• Polar Surface Area: 72.14 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: 4.25
• LOG S: -4.64
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 3