N,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 313883
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nocc1)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N(Cc1ccon1)C)cccc3
• InChI: InChI=1S/C18H18N4O2/c1-12-19-16-11-23-17-6-4-3-5-13(17)9-15(16)18(20-12)22(2)10-14-7-8-24-21-14/h3-8H,9-11H2,1-2H3
• InChIKey: TWPSMFILODDZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-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,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-(isoxazol-3-ylmethyl)-N,2-dimethyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4719698
• LogD (pH = 7.4): 3.5286946
• Log P: 3.5294683
• Molar Refractivity: 91.854 cm^3
• Polarizability: 33.847546 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -4.61
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3