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

• ChemBase ID: 613410
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(oc(c1)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H21NO4/c1-12-10-15(13(2)23-12)18(20)19-8-5-9-22-17-14(11-19)6-4-7-16(17)21-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: LDYHHBLFYVDIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylfuran-3-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2,5-dimethylfuran-3-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(2,5-dimethyl-3-furoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1081717
• LogD (pH = 7.4): 2.1081717
• Log P: 2.1081717
• Molar Refractivity: 88.178 cm^3
• Polarizability: 33.002842 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -3.99
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2