3-(2-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 542504
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H25N3O4/c23-18(21-7-3-4-8-21)13-15-14-25-12-11-20(15)9-10-22-16-5-1-2-6-17(16)26-19(22)24/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: JASXNXNLLOPRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholin-4-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21432449
• LogD (pH = 7.4): 0.7664147
• Log P: 0.81680685
• Molar Refractivity: 96.0845 cm^3
• Polarizability: 37.406693 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.75
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5