1-(1-benzoxepine-4-carbonyl)-N-cyclopropylpiperazine-2-carboxamide

• ChemBase ID: 345930
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1=Cc2ccccc2OC=C1)NC1CC1
• InChI: InChI=1S/C19H21N3O3/c23-18(21-15-5-6-15)16-12-20-8-9-22(16)19(24)14-7-10-25-17-4-2-1-3-13(17)11-14/h1-4,7,10-11,15-16,20H,5-6,8-9,12H2,(H,21,23)
• InChIKey: CTHONPUXJFYLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-N-cyclopropylpiperazine-2-carboxamide
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-N-cyclopropylpiperazine-2-carboxamide
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9827274
• LogD (pH = 7.4): 0.42277676
• Log P: 0.5891304
• Molar Refractivity: 94.3727 cm^3
• Polarizability: 36.293793 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3