(4aR,8aR)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 714776
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(C(=O)N2[C@H]3[C@H](OCC2)CCCC3)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H23NO4/c1-12-14-8-7-13(22-2)11-17(14)24-18(12)19(21)20-9-10-23-16-6-4-3-5-15(16)20/h7-8,11,15-16H,3-6,9-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YFHGRUXDDZGSBB-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9020813
• LogD (pH = 7.4): 2.9020815
• Log P: 2.9020815
• Molar Refractivity: 90.3107 cm^3
• Polarizability: 35.79331 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: 1.83
• LOG S: -3.17
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2