N-methyl-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: 488051
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(N(CC3CCOCC3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CC1CCOCC1
• InChI: InChI=1S/C19H23N3O2/c1-22(11-14-6-8-23-9-7-14)19-16-10-15-4-2-3-5-18(15)24-12-17(16)20-13-21-19/h2-5,13-14H,6-12H2,1H3
• InChIKey: VBSAPSREWRQYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9340775
• LogD (pH = 7.4): 2.9407597
• Log P: 2.9408457
• Molar Refractivity: 94.9907 cm^3
• Polarizability: 35.669403 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.87
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3