N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 549331
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OCC2)cccc3)CCN1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O3/c20-15(17-6-8-19-9-7-18-16(19)21)13-5-10-22-14-4-2-1-3-12(14)11-13/h1-4,13H,5-11H2,(H,17,20)(H,18,21)
• InChIKey: DQZAVIAEVJTDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.710022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3482227
• LogD (pH = 7.4): 0.3482226
• Log P: 0.3482228
• Molar Refractivity: 81.8863 cm^3
• Polarizability: 31.54129 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.27
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4