2-butyl-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 399387
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H33N3O3/c1-4-5-6-22-24-20-13-18(7-8-21(20)29-22)23(27)25-11-9-19(10-12-25)26-14-16(2)28-17(3)15-26/h7-8,13,16-17,19H,4-6,9-12,14-15H2,1-3H3/t16-,17+
• InChIKey: AQXXLKCCBIPUOR-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-butyl-5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5237058
• LogD (pH = 7.4): 2.2855852
• Log P: 2.9720514
• Molar Refractivity: 113.2277 cm^3
• Polarizability: 44.964886 Å^3
• Polar Surface Area: 58.81 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: 3.02
• LOG S: -4.01
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3