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

• ChemBase ID: 366915
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: N1(C(=O)c2sccc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccs1)C1CCCCC1
• InChI: InChI=1S/C22H27NO3S/c1-25-21(16-6-3-2-4-7-16)17-9-10-19-18(14-17)15-23(11-12-26-19)22(24)20-8-5-13-27-20/h5,8-10,13-14,16,21H,2-4,6-7,11-12,15H2,1H3
• InChIKey: DHURHDWJLJIBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.629224
• LogD (pH = 7.4): 4.629224
• Log P: 4.629224
• Molar Refractivity: 107.9088 cm^3
• Polarizability: 41.58377 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: -4.41
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3