7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 575619
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-21-16-27(31-22(2)30-21)29(34)33-14-15-35-28-9-8-24(17-25(28)19-33)18-32-12-10-26(11-13-32)36-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3
• InChIKey: CINXUPRZKMWOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45965028
• LogD (pH = 7.4): 2.2448368
• Log P: 3.3196929
• Molar Refractivity: 141.1756 cm^3
• Polarizability: 53.937386 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: 3.37
• LOG S: -4.64
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6