4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 452513
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(C(=O)N2CCCOCC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCOCCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-10-13(16(21)18-6-3-8-22-9-7-18)11-19(15)12-14-4-1-2-5-17-14/h1-2,4-5,13H,3,6-12H2
• InChIKey: ODZSMHRUVQLNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-(1,4-oxazepan-4-ylcarbonyl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9248263
• LogD (pH = 7.4): -0.9073674
• Log P: -0.9071399
• Molar Refractivity: 80.7295 cm^3
• Polarizability: 31.368612 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.75
• LOG S: -0.78
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3