2-chloro-4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase ID: 826007
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)Cl)O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H22ClNO3/c1-3-15-12-21(10-13-4-6-18(22)17(20)8-13)11-14-9-16(23-2)5-7-19(14)24-15/h4-9,15,22H,3,10-12H2,1-2H3
• InChIKey: FSIUEYRBRPIHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC Traditional name: 2-chloro-4-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• Synonyms: 2-chloro-4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9642134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0356538
• LogD (pH = 7.4): 4.1731277
• Log P: 4.114886
• Molar Refractivity: 95.8992 cm^3
• Polarizability: 37.4423 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -3.46
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2