1-[3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 335903
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: n1oc(cc1C)CNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1onc(c1)C
• InChI: InChI=1S/C19H27N3O4/c1-15-9-19(26-21-15)12-20-11-16-3-2-4-18(10-16)25-14-17(23)13-22-5-7-24-8-6-22/h2-4,9-10,17,20,23H,5-8,11-14H2,1H3
• InChIKey: QNXNCAJZYRJSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[3-({[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3364103
• LogD (pH = 7.4): 0.32418874
• Log P: 0.6841223
• Molar Refractivity: 99.3489 cm^3
• Polarizability: 38.560192 Å^3
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.1
• LOG S: -1.48
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 9