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

• ChemBase ID: 664529
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1c(occ1CN1Cc2c(OCC1)ccc(c2)CO)C(C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)17-18-15(11-22-17)9-19-5-6-21-16-4-3-13(10-20)7-14(16)8-19/h3-4,7,11-12,20H,5-6,8-10H2,1-2H3
• InChIKey: YCLYUYOPCURFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: {4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.459828
• LogD (pH = 7.4): 1.9218763
• Log P: 1.9325199
• Molar Refractivity: 84.3527 cm^3
• Polarizability: 32.639584 Å^3
• Polar Surface Area: 58.73 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: 0.79
• LOG S: -1.07
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4