3-{2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole

• ChemBase ID: 851770
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(noc1CCN(C2)CCc1c[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-27-18-6-4-5-16(13-18)23-20-15-26(12-10-22(20)28-25-23)11-9-17-14-24-21-8-3-2-7-19(17)21/h2-8,13-14,24H,9-12,15H2,1H3
• InChIKey: ZDDIBTPOKFFBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• IUPAC Traditional name: 3-{2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• Synonyms: 5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.164547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8078136
• LogD (pH = 7.4): 2.4112296
• Log P: 3.9976768
• Molar Refractivity: 111.0217 cm^3
• Polarizability: 44.492832 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.64
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 5