5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 531617
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(OCC1)Cc1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-22-19-8-5-16(12-20(19)23-14)21(25)24-9-10-27-18(13-24)11-15-3-6-17(26-2)7-4-15/h3-8,12,18H,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: MDASRCWBAKKIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[2-(4-methoxybenzyl)-4-morpholinyl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0965312
• LogD (pH = 7.4): 2.3721683
• Log P: 2.3772907
• Molar Refractivity: 102.8565 cm^3
• Polarizability: 40.521286 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4