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

• ChemBase ID: 575162
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)[C@@H]2NC(=O)CC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C16H20N2O4/c1-21-13-5-2-4-11-10-18(8-3-9-22-15(11)13)16(20)12-6-7-14(19)17-12/h2,4-5,12H,3,6-10H2,1H3,(H,17,19)/t12-/m1/s1
• InChIKey: ZCNSSVVBZSDVCV-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)pyrrolidin-2-one
• Synonyms: (5R)-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.168362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04830436
• LogD (pH = 7.4): 0.048239615
• Log P: 0.0483052
• Molar Refractivity: 80.1388 cm^3
• Polarizability: 31.095613 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -0.51
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1