7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 556618
• Molecular Formular: C26H27NO4S
• Molecular Mass: 449.56188
• Monoisotopic Mass: 449.16607935
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1COCC1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H27NO4S/c1-17-5-3-4-6-22(17)19-13-20-15-27(26(28)25-18(2)8-12-32-25)9-11-30-24(20)23(14-19)31-21-7-10-29-16-21/h3-6,8,12-14,21H,7,9-11,15-16H2,1-2H3
• InChIKey: VOAMHSGCDRSRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(3-methylthiophene-2-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2-methylphenyl)-4-[(3-methyl-2-thienyl)carbonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.99702
• LogD (pH = 7.4): 4.99702
• Log P: 4.99702
• Molar Refractivity: 126.2184 cm^3
• Polarizability: 49.35717 Å^3
• Polar Surface Area: 48.0 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: 4.99
• LOG S: -5.84
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4