2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 789934
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(C(=O)N2CCC(c3ncc[nH]3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-21-12-16(24-15-5-3-2-4-14(15)21)18(23)22-10-6-13(7-11-22)17-19-8-9-20-17/h2-5,8-9,13,16H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: JLOVADKGBPOPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• Synonyms: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5884691
• LogD (pH = 7.4): 1.3114923
• Log P: 1.3567395
• Molar Refractivity: 91.618 cm^3
• Polarizability: 34.88467 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.14
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2