5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 774957
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C23H30N2O4/c1-3-19-18(15-24-10-4-5-11-24)14-21(29-19)23(26)25-12-7-13-28-22-17(16-25)8-6-9-20(22)27-2/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3
• InChIKey: MSBGEZNMBDWNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11802756
• LogD (pH = 7.4): 1.8909967
• Log P: 2.6983283
• Molar Refractivity: 113.5135 cm^3
• Polarizability: 43.06976 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -5.22
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5