N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase ID: 848669
• Molecular Formular: C28H31N5O4
• Molecular Mass: 501.57684
• Monoisotopic Mass: 501.2376045
• SMILES: c1(nonc1C)CN(C(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C28H31N5O4/c1-19-14-24(23-6-4-5-7-25(23)29-19)21-8-9-27(22(15-21)16-33-10-12-35-13-11-33)36-18-28(34)32(3)17-26-20(2)30-37-31-26/h4-9,14-15H,10-13,16-18H2,1-3H3
• InChIKey: JIUSGGVQAQYIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.55789
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.82515544
• LogD (pH = 7.4): 2.0555997
• Log P: 2.1192744
• Molar Refractivity: 140.5401 cm^3
• Polarizability: 56.061565 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.31
• LOG S: -2.76
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8