4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 654451
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-22-7-9-23(10-8-22)15-17-13-18(21-27-17)20(25)24-11-12-26-19-6-4-3-5-16(19)14-24/h3-6,13H,2,7-12,14-15H2,1H3
• InChIKey: RAFPOGHYXOVGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7955968
• LogD (pH = 7.4): 0.9354196
• Log P: 1.4822363
• Molar Refractivity: 104.3255 cm^3
• Polarizability: 39.441036 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.97
• LOG S: -2.38
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4