9-methoxy-7-(4-methoxyphenyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 347789
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(cc(c3)c3ccc(cc3)OC)OC)OCC2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1c1nccs1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H25N3O3S/c1-29-22-7-5-18(6-8-22)19-14-20-16-27(11-12-31-24(20)23(15-19)30-2)17-21-4-3-10-28(21)25-26-9-13-32-25/h3-10,13-15H,11-12,16-17H2,1-2H3
• InChIKey: HUFCSXBMZGJLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(4-methoxyphenyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(4-methoxyphenyl)-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(4-methoxyphenyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4474685
• LogD (pH = 7.4): 4.7457523
• Log P: 4.866365
• Molar Refractivity: 136.0817 cm^3
• Polarizability: 49.821724 Å^3
• Polar Surface Area: 48.75 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: 4.8
• LOG S: -3.71
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 4