7-[3-(benzyloxy)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 784390
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c24-20-14-27-19-11-16(8-9-18(19)22-20)21(25)23-10-4-7-17(12-23)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,24)
• InChIKey: OIGKCWKMCIXPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(benzyloxy)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[3-(benzyloxy)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-{[3-(benzyloxy)piperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1956677
• LogD (pH = 7.4): 2.1956236
• Log P: 2.1956685
• Molar Refractivity: 102.5642 cm^3
• Polarizability: 38.60186 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4