1-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

• ChemBase ID: 673553
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C27H27NO4/c29-23(12-10-19-6-2-1-3-7-19)20-11-13-24-22(16-20)18-28(14-15-31-24)27(30)26-17-21-8-4-5-9-25(21)32-26/h1-9,11,13,16,23,26,29H,10,12,14-15,17-18H2
• InChIKey: OTSXWAAFTXHWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• Synonyms: 1-[4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.331209
• LogD (pH = 7.4): 4.331209
• Log P: 4.331209
• Molar Refractivity: 122.8378 cm^3
• Polarizability: 47.725945 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.46
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5