1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 772609
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CC
• InChI: InChI=1S/C22H29N3O5/c1-5-24(6-2)17-9-10-25(13-17)22(27)19-12-18(30-23-19)14-29-20-8-7-16(15(3)26)11-21(20)28-4/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3
• InChIKey: DLWTVJRJODAZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethanone
• Synonyms: 1-{4-[(3-{[3-(diethylamino)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]-3-methoxyphenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7557671
• LogD (pH = 7.4): -0.36647472
• Log P: 1.5888755
• Molar Refractivity: 113.902 cm^3
• Polarizability: 43.087368 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.79
• LOG S: -2.24
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 5