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

• ChemBase ID: 779359
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H28N4O2/c1-24-15-20(28-19-5-3-2-4-18(19)24)22(27)25-11-8-17(9-12-25)21-23-10-13-26(21)14-16-6-7-16/h2-5,10,13,16-17,20H,6-9,11-12,14-15H2,1H3
• InChIKey: AMUJOKVRJWIWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.680626
• LogD (pH = 7.4): 2.330475
• Log P: 2.360993
• Molar Refractivity: 108.4567 cm^3
• Polarizability: 41.436317 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -3.51
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4