2-[(4-chlorophenyl)methyl]-5-{7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1,3-benzoxazole

• ChemBase ID: 837691
• Molecular Formular: C24H26ClN3O2
• Molecular Mass: 423.93514
• Monoisotopic Mass: 423.17135477
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)CC2(CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClN3O2/c1-2-27-11-9-24(15-27)10-12-28(16-24)23(29)18-5-8-21-20(14-18)26-22(30-21)13-17-3-6-19(25)7-4-17/h3-8,14H,2,9-13,15-16H2,1H3
• InChIKey: UUGVHJCJKMCXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-5-{7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-5-{7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}-1,3-benzoxazole
• Synonyms: 2-(4-chlorobenzyl)-5-[(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34612414
• LogD (pH = 7.4): 1.8292311
• Log P: 3.6393287
• Molar Refractivity: 118.4915 cm^3
• Polarizability: 46.51611 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -5.02
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3