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

• ChemBase ID: 429670
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC1CCOCC1
• Canonical SMILES: O1CCC(CC1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-2-4-17-14(3-1)9-15-16(11-23-17)20-12-21-18(15)19-10-13-5-7-22-8-6-13/h1-4,12-13H,5-11H2,(H,19,20,21)
• InChIKey: FFRZMHBELOZWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-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-(oxan-4-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-(tetrahydro-2H-pyran-4-ylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.918695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2973053
• LogD (pH = 7.4): 2.3054748
• Log P: 2.30558
• Molar Refractivity: 90.7559 cm^3
• Polarizability: 33.82923 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.73
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3