10-methoxy-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 654442
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H17N5O3/c1-24-13-6-2-5-12-11-21(8-4-10-25-14(12)13)16(23)15-19-17-18-7-3-9-22(17)20-15/h2-3,5-7,9H,4,8,10-11H2,1H3
• InChIKey: JCMMOCIWXANVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.570468
• LogD (pH = 7.4): 1.570468
• Log P: 1.570468
• Molar Refractivity: 102.573 cm^3
• Polarizability: 33.84701 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.5
• LOG S: -2.1
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2