6-[(oxan-4-ylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 566434
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1CCOCC1
• Canonical SMILES: O=c1[nH]c(NCC2CCOCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O3/c22-17-14-9-13-3-1-2-4-16(13)24-11-15(14)20-18(21-17)19-10-12-5-7-23-8-6-12/h1-4,12H,5-11H2,(H2,19,20,21,22)
• InChIKey: WXKOKPUDKPAIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(oxan-4-ylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-[(oxan-4-ylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3553091
• LogD (pH = 7.4): 1.394075
• Log P: 1.4039251
• Molar Refractivity: 90.8344 cm^3
• Polarizability: 34.45201 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.14
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3