2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]acetamide

• ChemBase ID: 367944
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C22H24N2O2/c1-15-8-11-19-20(13-15)26-22(24-19)7-4-12-23-21(25)14-17-10-9-16-5-2-3-6-18(16)17/h2-3,5-6,8,11,13,17H,4,7,9-10,12,14H2,1H3,(H,23,25)
• InChIKey: SESUPFGSYOJISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -5.36
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.992364
• LogD (pH = 7.4): 3.9923654
• Log P: 3.9923654
• Molar Refractivity: 101.5734 cm^3
• Polarizability: 40.33485 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.688856
• H Acceptors: 2