6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 644696
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1c2cc(c3cc(C(N4CCCC4)C)ccc3)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H22N2O2/c1-14(22-9-2-3-10-22)15-5-4-6-16(11-15)17-7-8-19-18(12-17)21-20(23)13-24-19/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H,21,23)
• InChIKey: LGVJSEYWXLREMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27085996
• LogD (pH = 7.4): 0.8027284
• Log P: 3.0392714
• Molar Refractivity: 96.4638 cm^3
• Polarizability: 37.9759 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.65
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3