7-[ethoxy(phenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 679904
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1nccs1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1nccs1
• InChI: InChI=1S/C22H24N2O2S/c1-2-25-22(17-6-4-3-5-7-17)18-8-9-20-19(14-18)15-24(11-12-26-20)16-21-23-10-13-27-21/h3-10,13-14,22H,2,11-12,15-16H2,1H3
• InChIKey: RUALMIWVHVCHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5442197
• LogD (pH = 7.4): 4.04646
• Log P: 4.0587034
• Molar Refractivity: 108.8414 cm^3
• Polarizability: 42.33168 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -3.96
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4