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

• ChemBase ID: 443437
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(NCC1(CC1(C)C)c1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c1-25(2)16-26(25,19-8-4-3-5-9-19)17-28-22(31)12-13-23-29-30-24(32-23)14-18-15-27-21-11-7-6-10-20(18)21/h3-11,15,27H,12-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: XPZHBDBYOQKMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2549613
• LogD (pH = 7.4): 3.2549613
• Log P: 3.2549613
• Molar Refractivity: 124.7444 cm^3
• Polarizability: 48.647064 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -6.75
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8