4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 559777
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27NO3/c1-24-20-9-7-16(8-10-20)17-13-18-15-23(19-5-3-4-6-19)11-12-26-22(18)21(14-17)25-2/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3
• InChIKey: YWTRKDGYBHCOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.426222
• LogD (pH = 7.4): 3.1831393
• Log P: 4.2720313
• Molar Refractivity: 103.5707 cm^3
• Polarizability: 41.81487 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.25
• LOG S: -3.76
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2