N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 488314
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c12c(cc(C(=O)NCC3CN(CCC3)CC)cc2)OCCN1C
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C18H27N3O2/c1-3-21-8-4-5-14(13-21)12-19-18(22)15-6-7-16-17(11-15)23-10-9-20(16)2/h6-7,11,14H,3-5,8-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: ZPYFXZRGZKNAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5805664
• LogD (pH = 7.4): -0.09675432
• Log P: 1.7121813
• Molar Refractivity: 93.8748 cm^3
• Polarizability: 35.30029 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.92
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4