1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol

• ChemBase ID: 366082
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: c12cc(ccc2OCCN(C1)Cc1oc(cc1)COC)C(CCc1ccccc1)O
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C25H29NO4/c1-28-18-23-10-9-22(30-23)17-26-13-14-29-25-12-8-20(15-21(25)16-26)24(27)11-7-19-5-3-2-4-6-19/h2-6,8-10,12,15,24,27H,7,11,13-14,16-18H2,1H3
• InChIKey: QENTYPQFLIOMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol
• Synonyms: 1-(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5937395
• LogD (pH = 7.4): 3.817965
• Log P: 3.9160643
• Molar Refractivity: 117.9977 cm^3
• Polarizability: 45.647175 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -4.71
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 7