N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase ID: 457198
• Molecular Formular: C31H31N5O3
• Molecular Mass: 521.60954
• Monoisotopic Mass: 521.24268988
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C31H31N5O3/c1-21-16-25(24-6-2-3-7-26(24)33-21)22-10-11-29(23(17-22)19-36-12-14-38-15-13-36)39-20-31(37)32-18-30-34-27-8-4-5-9-28(27)35-30/h2-11,16-17H,12-15,18-20H2,1H3,(H,32,37)(H,34,35)
• InChIKey: MQUYYMBMLQKKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.461777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.033323
• LogD (pH = 7.4): 3.3877687
• Log P: 3.4533355
• Molar Refractivity: 149.441 cm^3
• Polarizability: 61.74843 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.24
• LOG S: -5.2
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 8