1-[2-(3-chlorophenyl)ethyl]-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one

• ChemBase ID: 524865
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1c[nH]cn1
• InChI: InChI=1S/C16H19ClN4O/c17-13-3-1-2-12(6-13)4-5-21-10-14(7-16(21)22)19-9-15-8-18-11-20-15/h1-3,6,8,11,14,19H,4-5,7,9-10H2,(H,18,20)
• InChIKey: PQCQHBTYJXJSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenyl)ethyl]-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(3-chlorophenyl)ethyl]-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• Synonyms: 1-[2-(3-chlorophenyl)ethyl]-4-[(1H-imidazol-4-ylmethyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4245804
• LogD (pH = 7.4): 1.0366783
• Log P: 1.3554232
• Molar Refractivity: 86.0118 cm^3
• Polarizability: 33.50138 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -2.17
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6