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

• ChemBase ID: 452253
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-22(26-21-11-5-7-16-6-1-2-8-18(16)21)12-13-23-27-28-24(30-23)14-17-15-25-20-10-4-3-9-19(17)20/h1-4,6,8-10,15,21,25H,5,7,11-14H2,(H,26,29)
• InChIKey: UVWISLYVNQOKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.088779
• LogD (pH = 7.4): 3.088779
• Log P: 3.088779
• Molar Refractivity: 116.08 cm^3
• Polarizability: 44.878277 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -6.05
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6