2-(3-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 613415
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(nc2c(o1)cc(C(=O)NCCC1N(CCC1)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C22H25N3O3/c1-25-12-4-6-17(25)10-11-23-21(26)15-8-9-19-20(14-15)28-22(24-19)16-5-3-7-18(13-16)27-2/h3,5,7-9,13-14,17H,4,6,10-12H2,1-2H3,(H,23,26)
• InChIKey: JGXNIENFCRNSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-methoxyphenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52054524
• LogD (pH = 7.4): 0.9066181
• Log P: 2.8054495
• Molar Refractivity: 118.3587 cm^3
• Polarizability: 43.154472 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -4.35
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5