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

• ChemBase ID: 315721
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)C1Cc2c(O1)cccc2)C1CCCCC1
• InChI: InChI=1S/C26H31NO4/c1-29-25(18-7-3-2-4-8-18)20-11-12-22-21(15-20)17-27(13-14-30-22)26(28)24-16-19-9-5-6-10-23(19)31-24/h5-6,9-12,15,18,24-25H,2-4,7-8,13-14,16-17H2,1H3
• InChIKey: SFPKHIDOMYIWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631584
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.630916
• LogD (pH = 7.4): 4.630916
• Log P: 4.630916
• Molar Refractivity: 119.3654 cm^3
• Polarizability: 46.75752 Å^3
• Polar Surface Area: 48.0 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: 4.85
• LOG S: -4.71
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3