1-(dimethylamino)-2-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase ID: 584911
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)c1noc(c1)c1ccccc1)(O)C)C
• InChI: InChI=1S/C24H27N3O4/c1-24(29,16-26(2)3)19-9-10-21-18(13-19)15-27(11-12-30-21)23(28)20-14-22(31-25-20)17-7-5-4-6-8-17/h4-10,13-14,29H,11-12,15-16H2,1-3H3
• InChIKey: RSYBLKJJKWMUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• Synonyms: 1-(dimethylamino)-2-{4-[(5-phenyl-3-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5067446
• LogD (pH = 7.4): 1.1712126
• Log P: 2.5757759
• Molar Refractivity: 119.2637 cm^3
• Polarizability: 46.517246 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -3.87
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4