7-(2-methylphenyl)-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 514777
• Molecular Formular: C21H19NO3S
• Molecular Mass: 365.44546
• Monoisotopic Mass: 365.10856447
• SMILES: N1(C(=O)c2cscc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccsc1
• InChI: InChI=1S/C21H19NO3S/c1-14-4-2-3-5-18(14)16-10-17-12-22(21(24)15-6-9-26-13-15)7-8-25-20(17)19(23)11-16/h2-6,9-11,13,23H,7-8,12H2,1H3
• InChIKey: HSVXGEBKJHQHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(thiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-(3-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3040075
• LogD (pH = 7.4): 4.3015876
• Log P: 4.3040385
• Molar Refractivity: 103.3007 cm^3
• Polarizability: 40.19359 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.61
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2