4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 850397
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-8-21(9-13(2)23-12)18-15-7-14-5-3-4-6-17(14)22-10-16(15)19-11-20-18/h3-6,11-13H,7-10H2,1-2H3/t12-,13+
• InChIKey: BYSQWIVRUBBVTA-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -4.51
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 89.6093 cm^3
• Polarizability: 33.828625 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1279485
• LogD (pH = 7.4): 3.1336353
• Log P: 3.1337085