N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 700295
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12Cc3c(OCc2ncnc1NCCCN1CCOCC1)cccc3
• Canonical SMILES: O1CCN(CC1)CCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-2-5-18-15(4-1)12-16-17(13-25-18)21-14-22-19(16)20-6-3-7-23-8-10-24-11-9-23/h1-2,4-5,14H,3,6-13H2,(H,20,21,22)
• InChIKey: OMDXRCRQMWQVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-(3-morpholin-4-ylpropyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.38
• Polar Surface Area: 59.51 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.561934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23965198
• LogD (pH = 7.4): 1.6017293
• Log P: 1.7438968
• Molar Refractivity: 99.4214 cm^3
• Polarizability: 37.197487 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5