N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 774187
• Molecular Formular: C15H19ClN4O
• Molecular Mass: 306.79056
• Monoisotopic Mass: 306.12473893
• SMILES: c1(oc(nn1)C)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNc1nnc(o1)C
• InChI: InChI=1S/C15H19ClN4O/c1-11-18-19-15(21-11)17-10-14(20-8-2-3-9-20)12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,17,19)
• InChIKey: OXDCJWGVYJXIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -2.63
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.07426462
• LogD (pH = 7.4): 1.6084777
• Log P: 2.0475051
• Molar Refractivity: 85.7391 cm^3
• Polarizability: 31.659777 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.24634
• H Acceptors: 4