N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 767397
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N3O3/c24-20(15-8-10-25-19-7-2-1-5-14(19)11-15)22-13-16-12-18(23-26-16)17-6-3-4-9-21-17/h1-7,9,12,15H,8,10-11,13H2,(H,22,24)
• InChIKey: GPUSMINNPRXRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.594343
• LogD (pH = 7.4): 2.594351
• Log P: 2.5943515
• Molar Refractivity: 96.159 cm^3
• Polarizability: 38.16877 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.8
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4