4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 516720
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c25-15-23-8-3-9-24(11-10-23)21(26)20-13-19(28-22-20)14-27-18-7-6-16-4-1-2-5-17(16)12-18/h6-7,12-13,15H,1-5,8-11,14H2
• InChIKey: VLOQCRIWMPGHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.045966
• LogD (pH = 7.4): 2.0459661
• Log P: 2.0459661
• Molar Refractivity: 105.1315 cm^3
• Polarizability: 39.31961 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -2.83
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4