3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 374187
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-3-9-23-21(26)8-10-24-11-12-27-22-18(15-24)13-17(14-20(22)25)19-7-5-4-6-16(19)2/h3-7,13-14,25H,1,8-12,15H2,2H3,(H,23,26)
• InChIKey: HKWWAZWSDZIQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-3-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1959149
• LogD (pH = 7.4): 2.8752904
• Log P: 3.3055072
• Molar Refractivity: 107.9188 cm^3
• Polarizability: 42.675777 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6