3-(1H-1,3-benzodiazol-2-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase ID: 402127
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-17-8-6-16(7-9-17)14-18-15-25(12-13-28-18)22(26)11-10-21-23-19-4-2-3-5-20(19)24-21/h2-9,18H,10-15H2,1H3,(H,23,24)
• InChIKey: CQIPXENBLSMJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• Synonyms: 2-{3-[2-(4-methoxybenzyl)-4-morpholinyl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.310876
• LogD (pH = 7.4): 2.540569
• Log P: 2.5445707
• Molar Refractivity: 106.4936 cm^3
• Polarizability: 42.660736 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.79
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6