2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 728480
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O4/c20-14(10-19-15(21)9-18-16(19)22)17-8-11-5-6-23-13-4-2-1-3-12(13)7-11/h1-4,11H,5-10H2,(H,17,20)(H,18,22)
• InChIKey: SYHQRZWACINARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.918105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14035614
• LogD (pH = 7.4): -0.140369
• Log P: -0.14035597
• Molar Refractivity: 81.9181 cm^3
• Polarizability: 31.656094 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.12
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4