5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 677376
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)c2)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C20H27N3O4/c1-13-11-23(12-14(2)26-13)16-6-8-22(9-7-16)19(24)15-4-5-18-17(10-15)21(3)20(25)27-18/h4-5,10,13-14,16H,6-9,11-12H2,1-3H3/t13-,14+
• InChIKey: FZVQYOOZHQPSKF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3250228
• LogD (pH = 7.4): 0.43831116
• Log P: 1.1351409
• Molar Refractivity: 101.6151 cm^3
• Polarizability: 39.027992 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -2.29
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 2