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

• ChemBase ID: 375898
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(C(=O)c2nccnc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c32-27(25-17-28-10-11-29-25)31-14-15-33-26-7-6-22(16-23(26)19-31)18-30-12-8-24(9-13-30)34-20-21-4-2-1-3-5-21/h1-7,10-11,16-17,24H,8-9,12-15,18-20H2
• InChIKey: XWMMFCUWUMXVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.58938324
• LogD (pH = 7.4): 1.1696324
• Log P: 2.2440765
• Molar Refractivity: 130.9816 cm^3
• Polarizability: 50.40545 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -3.49
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6