7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 825562
• Molecular Formular: C27H30N2O3S
• Molecular Mass: 462.6037
• Monoisotopic Mass: 462.19771383
• SMILES: N1(C(=O)c2cscc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cscc1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c30-27(23-10-15-33-20-23)29-13-14-31-26-7-6-22(16-24(26)18-29)17-28-11-8-25(9-12-28)32-19-21-4-2-1-3-5-21/h1-7,10,15-16,20,25H,8-9,11-14,17-19H2
• InChIKey: CYYQKIOTTDSUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(3-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2405522
• LogD (pH = 7.4): 2.9995675
• Log P: 4.074013
• Molar Refractivity: 132.7732 cm^3
• Polarizability: 50.85091 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -4.92
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6