N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 738861
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c12c(N(Cc3oc(nn3)c3ccccc3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-27(12-20-25-26-22(29-20)15-7-3-2-4-8-15)21-17-11-16-9-5-6-10-19(16)28-13-18(17)23-14-24-21/h2-10,14H,11-13H2,1H3
• InChIKey: UAVYCJKMWYDRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-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-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3171427
• LogD (pH = 7.4): 3.3228352
• Log P: 3.3229084
• Molar Refractivity: 121.664 cm^3
• Polarizability: 41.479073 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -5.08
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4