3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 366779
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O2/c30-23(27-22-11-5-7-17-6-1-2-8-19(17)22)13-15-25-29-28-24(31-25)14-12-18-16-26-21-10-4-3-9-20(18)21/h1-4,6,8-10,16,22,26H,5,7,11-15H2,(H,27,30)
• InChIKey: BMSWWFVUPDAWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.050789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5333476
• LogD (pH = 7.4): 3.5333476
• Log P: 3.5333476
• Molar Refractivity: 120.681 cm^3
• Polarizability: 46.645676 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -6.54
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7