(3aR,7aS)-2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 850295
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21NO3/c1-12-16-8-7-15(22-2)9-17(16)23-18(12)19(21)20-10-13-5-3-4-6-14(13)11-20/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3/t13-,14+
• InChIKey: KBNPFUAWSSXKPY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9053457
• LogD (pH = 7.4): 2.9053457
• Log P: 2.9053457
• Molar Refractivity: 90.1534 cm^3
• Polarizability: 34.859478 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.63
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2