2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase ID: 767402
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: N1(Cc2c(OCC1)ccc(c2)Cl)C(C(=O)O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(N1CCOc2c(C1)cc(Cl)cc2)C(=O)O
• InChI: InChI=1S/C18H18ClNO4/c19-15-5-6-16-14(9-15)10-20(7-8-24-16)17(18(22)23)13-3-1-12(11-21)2-4-13/h1-6,9,17,21H,7-8,10-11H2,(H,22,23)
• InChIKey: JEUYUCGPQXCONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC Traditional name: (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)[4-(hydroxymethyl)phenyl]acetic acid
• Synonyms: (7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)[4-(hydroxymethyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1706921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15555215
• LogD (pH = 7.4): -0.08659846
• Log P: 0.15962061
• Molar Refractivity: 91.1581 cm^3
• Polarizability: 35.447884 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: 2.7
• LOG S: -6.11
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4