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

• ChemBase ID: 534813
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C18H24N2O5/c1-24-8-6-18(12-21)5-2-7-20(11-18)17(23)13-3-4-14-15(9-13)25-10-16(22)19-14/h3-4,9,21H,2,5-8,10-12H2,1H3,(H,19,22)
• InChIKey: KHPKDLSXVUWSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.363076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.016190795
• LogD (pH = 7.4): 0.016146641
• Log P: 0.01619157
• Molar Refractivity: 93.7642 cm^3
• Polarizability: 35.212395 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.72
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5