2-(1,2-benzoxazol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 790131
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(noc2c1cccc2)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(13-15-14-5-1-2-6-16(14)25-21-15)22-9-4-10-23(12-11-22)18-19-7-3-8-20-18/h1-3,5-8H,4,9-13H2
• InChIKey: SDAURFKWIXQJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 3-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5719694
• LogD (pH = 7.4): 1.5741248
• Log P: 1.5741525
• Molar Refractivity: 94.4032 cm^3
• Polarizability: 36.147243 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3