6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole

• ChemBase ID: 507326
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C24H26N2O4/c1-28-20-9-6-15(11-22(20)29-2)12-23-25-19-8-7-17(13-21(19)30-23)24(27)26-14-16-4-3-5-18(26)10-16/h6-9,11,13,16,18H,3-5,10,12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: MTEKGHCCCQZDED-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• IUPAC Traditional name: 6-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole
• Synonyms: 6-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5060592
• LogD (pH = 7.4): 3.5060616
• Log P: 3.5060616
• Molar Refractivity: 112.8371 cm^3
• Polarizability: 44.481094 Å^3
• Polar Surface Area: 64.8 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: 3.41
• LOG S: -4.47
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3