4-[(3-chlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 534264
• Molecular Formular: C25H26ClNO4
• Molecular Mass: 439.93124
• Monoisotopic Mass: 439.155036
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)Cl)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H26ClNO4/c1-28-22-8-7-18(13-23(22)29-2)19-12-20-16-27(15-17-5-4-6-21(26)11-17)9-10-31-25(20)24(14-19)30-3/h4-8,11-14H,9-10,15-16H2,1-3H3
• InChIKey: XTUIXOYERAGQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(3-chlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-chlorobenzyl)-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7606685
• LogD (pH = 7.4): 4.988964
• Log P: 5.088176
• Molar Refractivity: 123.0381 cm^3
• Polarizability: 49.11771 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.7
• LOG S: -4.56
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3