7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 464624
• Molecular Formular: C28H32ClN3O2
• Molecular Mass: 478.02558
• Monoisotopic Mass: 477.21830496
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)OCC1CN(CCC1)C)OCCN(C2)Cc1ncccc1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H32ClN3O2/c1-31-11-5-6-21(17-31)20-34-27-16-23(22-7-4-8-25(29)15-22)14-24-18-32(12-13-33-28(24)27)19-26-9-2-3-10-30-26/h2-4,7-10,14-16,21H,5-6,11-13,17-20H2,1H3
• InChIKey: MANLPYFXMNAXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89583635
• LogD (pH = 7.4): 3.3017142
• Log P: 4.7962813
• Molar Refractivity: 137.6029 cm^3
• Polarizability: 55.05701 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.25
• LOG S: -5.24
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6