2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 567512
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-14-9-10-18-17(12-14)15(2)21(24-18)23(27)26-11-5-6-16(13-26)22-25-19-7-3-4-8-20(19)28-22/h3-4,7-10,12,16,24H,5-6,11,13H2,1-2H3
• InChIKey: FVTTWDXAXNYRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.212137
• LogD (pH = 7.4): 4.2121377
• Log P: 4.212138
• Molar Refractivity: 108.7242 cm^3
• Polarizability: 43.50365 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -5.63
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2