[4-(5-propyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 768130
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(oc(nn1)CCC)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: CCCc1nnc(o1)N1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C15H19N3O3/c1-2-3-14-16-17-15(21-14)18-6-7-20-13-5-4-11(10-19)8-12(13)9-18/h4-5,8,19H,2-3,6-7,9-10H2,1H3
• InChIKey: JBBQSMUJSWFUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-propyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(5-propyl-1,3,4-oxadiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(5-propyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6430753
• LogD (pH = 7.4): 1.6430758
• Log P: 1.6430758
• Molar Refractivity: 80.4768 cm^3
• Polarizability: 29.576195 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.991066

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -1.9
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4