6-[(2-hydroxy-2-methylpropyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 543239
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(O)(C)C
• Canonical SMILES: O=c1[nH]c(NCC(O)(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H19N3O3/c1-16(2,21)9-17-15-18-12-8-22-13-6-4-3-5-10(13)7-11(12)14(20)19-15/h3-6,21H,7-9H2,1-2H3,(H2,17,18,19,20)
• InChIKey: TXRNEPGUXAXUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-hydroxy-2-methylpropyl)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-[(2-hydroxy-2-methylpropyl)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-[(2-hydroxy-2-methylpropyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01643
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9640983
• LogD (pH = 7.4): 0.97962314
• Log P: 0.98918796
• Molar Refractivity: 82.8902 cm^3
• Polarizability: 31.429195 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -2.64
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3