7-(2-methylphenyl)-4-[2-(1H-pyrrol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 857557
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCn1cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cccc1)c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-17-6-2-3-7-20(17)18-14-19-16-24(11-10-23-8-4-5-9-23)12-13-26-22(19)21(25)15-18/h2-9,14-15,25H,10-13,16H2,1H3
• InChIKey: JNLSCNBPPNOFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-[2-(1H-pyrrol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-[2-(pyrrol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-[2-(1H-pyrrol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.652097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4061282
• LogD (pH = 7.4): 4.096159
• Log P: 4.5478086
• Molar Refractivity: 104.9977 cm^3
• Polarizability: 41.597954 Å^3
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -4.19
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 4