5-(2H-1,3-benzodioxole-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 682501
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO5/c1-22-16-5-2-4-14-11-20(8-3-9-23-18(14)16)19(21)13-6-7-15-17(10-13)25-12-24-15/h2,4-7,10H,3,8-9,11-12H2,1H3
• InChIKey: ILMBABHYKXXCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxole-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxole-5-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(1,3-benzodioxol-5-ylcarbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.192037
• LogD (pH = 7.4): 2.192037
• Log P: 2.192037
• Molar Refractivity: 91.1321 cm^3
• Polarizability: 35.075424 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.06
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2