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

• ChemBase ID: 847764
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-19(24-15-22(28)12-4-1-5-13-22)9-11-21-26-25-20(29-21)10-8-16-14-23-18-7-3-2-6-17(16)18/h2-3,6-7,14,23,28H,1,4-5,8-13,15H2,(H,24,27)
• InChIKey: FODYKKIMKXSZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8530188
• LogD (pH = 7.4): 1.8530189
• Log P: 1.8530189
• Molar Refractivity: 111.0827 cm^3
• Polarizability: 43.27063 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.99
• LOG S: -5.42
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 8