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

• ChemBase ID: 366271
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(oc(cc1)CN1Cc2c(OCC1)ccc(c2)CO)C1OCCCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H25NO4/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2
• InChIKey: NTNMUFGUXQRQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9853338
• LogD (pH = 7.4): 2.2103996
• Log P: 2.3087275
• Molar Refractivity: 96.1711 cm^3
• Polarizability: 37.24353 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.1
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4