10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 718182
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-9-4-7-15-13-23(10-5-11-27-19(15)18)21(24)16-12-14-6-3-8-17(14)22-20(16)26-2/h4,7,9,12H,3,5-6,8,10-11,13H2,1-2H3
• InChIKey: YWSPXEWIFCAUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.668989
• LogD (pH = 7.4): 2.6695123
• Log P: 2.669519
• Molar Refractivity: 102.4424 cm^3
• Polarizability: 38.86677 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -4.54
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 3