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

• ChemBase ID: 621710
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)nonc1C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1nonc1C)c1ccccc1C
• InChI: InChI=1S/C20H19N3O4/c1-12-5-3-4-6-16(12)14-9-15-11-23(7-8-26-19(15)17(24)10-14)20(25)18-13(2)21-27-22-18/h3-6,9-10,24H,7-8,11H2,1-2H3
• InChIKey: XIAKZYGSSABUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6296315
• LogD (pH = 7.4): 2.6272116
• Log P: 2.6296623
• Molar Refractivity: 100.785 cm^3
• Polarizability: 38.428173 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.19
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2