4-(oxolane-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 483480
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: N1(C(=O)C2COCC2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)C1COCC1
• InChI: InChI=1S/C24H30N4O3/c29-24(20-6-13-30-18-20)28-12-14-31-22-5-4-19(15-21(22)17-28)16-26-8-10-27(11-9-26)23-3-1-2-7-25-23/h1-5,7,15,20H,6,8-14,16-18H2
• InChIKey: QOBKMKGEUWXMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolane-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(oxolane-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-(tetrahydro-3-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.014522124
• LogD (pH = 7.4): 1.7209501
• Log P: 2.001107
• Molar Refractivity: 120.6097 cm^3
• Polarizability: 46.01548 Å^3
• Polar Surface Area: 58.14 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: 1.23
• LOG S: -2.29
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4