1-[(3-chlorophenyl)methyl]-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)azepan-2-one

• ChemBase ID: 430935
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: N1(C(=O)CCC(N2Cc3c(OCCC2)c(OC)ccc3)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-29-22-8-3-6-19-17-26(12-4-14-30-24(19)22)21-9-10-23(28)27(13-11-21)16-18-5-2-7-20(25)15-18/h2-3,5-8,15,21H,4,9-14,16-17H2,1H3
• InChIKey: GADKITIIJPGFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)azepan-2-one
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)azepan-2-one
• Synonyms: 1-(3-chlorobenzyl)-5-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2886761
• LogD (pH = 7.4): 1.9446878
• Log P: 3.4085212
• Molar Refractivity: 119.5621 cm^3
• Polarizability: 46.50867 Å^3
• Polar Surface Area: 42.01 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: 3.66
• LOG S: -3.5
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3