2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoic acid

• ChemBase ID: 782417
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c12CN(Cc3c(C(=O)O)cccc3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H19NO4/c20-12-13-5-6-17-15(9-13)11-19(7-8-23-17)10-14-3-1-2-4-16(14)18(21)22/h1-6,9,20H,7-8,10-12H2,(H,21,22)
• InChIKey: IJFUBNQWGFKMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoic acid
• Synonyms: 2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2243972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50641423
• LogD (pH = 7.4): -0.64715326
• Log P: -0.508965
• Molar Refractivity: 87.7796 cm^3
• Polarizability: 33.53586 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -2.89
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4