7-[cyclohexyl(methoxy)methyl]-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 624616
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: N1(C(=O)c2cscc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1cscc1)C1CCCCC1
• InChI: InChI=1S/C22H27NO3S/c1-25-21(16-5-3-2-4-6-16)17-7-8-20-19(13-17)14-23(10-11-26-20)22(24)18-9-12-27-15-18/h7-9,12-13,15-16,21H,2-6,10-11,14H2,1H3
• InChIKey: VYOHVAFHFRJYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[cyclohexyl(methoxy)methyl]-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[cyclohexyl(methoxy)methyl]-4-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[cyclohexyl(methoxy)methyl]-4-(3-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.496784
• LogD (pH = 7.4): 4.496784
• Log P: 4.496784
• Molar Refractivity: 108.1247 cm^3
• Polarizability: 41.57827 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.79
• LOG S: -5.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3