2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole

• ChemBase ID: 504574
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2ON=C(C2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H26N4O3/c29-23(22-17-19(26-31-22)12-11-18-7-2-1-3-8-18)27-13-6-14-28(16-15-27)24-25-20-9-4-5-10-21(20)30-24/h1-5,7-10,22H,6,11-17H2
• InChIKey: UTLGIVUZNJEDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole
• Synonyms: 2-(4-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380333
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.862323
• LogD (pH = 7.4): 3.8702862
• Log P: 3.8703887
• Molar Refractivity: 116.9599 cm^3
• Polarizability: 45.903233 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -4.55
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5