2-(2-methoxyethyl)-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 345153
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cc3oc(nc3cc2)CCOC)CCC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C23H24N4O3/c1-14-5-7-16-18(12-14)26-22(25-16)19-4-3-10-27(19)23(28)15-6-8-17-20(13-15)30-21(24-17)9-11-29-2/h5-8,12-13,19H,3-4,9-11H2,1-2H3,(H,25,26)
• InChIKey: IMJBHKIBGHJAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-methoxyethyl)-6-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8566613
• LogD (pH = 7.4): 3.0163507
• Log P: 3.0188866
• Molar Refractivity: 112.366 cm^3
• Polarizability: 45.107155 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -5.75
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4