{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 832678
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)cc(no1)CC(C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)7-15-9-17(24-19-15)18(22)20-5-6-23-16-4-3-13(11-21)8-14(16)10-20/h3-4,8-9,12,21H,5-7,10-11H2,1-2H3
• InChIKey: WNBFELGBZHAWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(3-isobutyl-5-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7472049
• LogD (pH = 7.4): 1.7472056
• Log P: 1.7472057
• Molar Refractivity: 90.54 cm^3
• Polarizability: 33.99438 Å^3
• Polar Surface Area: 75.8 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: 0.28
• LOG S: -3.16
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4