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

• ChemBase ID: 649797
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12Cc3c(OCc2ncnc1NCCCOC)cccc3
• Canonical SMILES: COCCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H19N3O2/c1-20-8-4-7-17-16-13-9-12-5-2-3-6-15(12)21-10-14(13)18-11-19-16/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,18,19)
• InChIKey: DLHPDPKXGRDFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.988983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8884706
• LogD (pH = 7.4): 1.8966717
• Log P: 1.8967773
• Molar Refractivity: 83.3713 cm^3
• Polarizability: 30.87517 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -4.3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5