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

• ChemBase ID: 735822
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCOCC
• Canonical SMILES: CCOCCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H23N3O2/c1-3-22-10-6-9-19-18-15-11-14-7-4-5-8-17(14)23-12-16(15)20-13(2)21-18/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: PUZZGKRHFZMDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-6-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-(3-ethoxypropyl)-6-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-(3-ethoxypropyl)-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7617295
• LogD (pH = 7.4): 2.8382232
• Log P: 2.8392918
• Molar Refractivity: 92.7443 cm^3
• Polarizability: 34.479694 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -5.21
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6