4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 412176
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-22-15-19(26-18-7-3-2-6-17(18)22)20(25)24-11-9-23(10-12-24)14-16-5-4-8-21-13-16/h2-8,13,19H,9-12,14-15H2,1H3
• InChIKey: OJDBJZLSURUYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-methyl-2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483446
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.62400675
• LogD (pH = 7.4): 1.4072928
• Log P: 1.4363629
• Molar Refractivity: 100.9321 cm^3
• Polarizability: 38.68804 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -1.06
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3