N-(4-chloro-3-methoxyphenyl)-2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 698051
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1(C2CN(CC(=O)Nc3cc(c(cc3)Cl)OC)CC2)cncc1
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN1CCC(C1)n1cncc1
• InChI: InChI=1S/C16H19ClN4O2/c1-23-15-8-12(2-3-14(15)17)19-16(22)10-20-6-4-13(9-20)21-7-5-18-11-21/h2-3,5,7-8,11,13H,4,6,9-10H2,1H3,(H,19,22)
• InChIKey: IILDRIVODLSBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-[3-(imidazol-1-yl)pyrrolidin-1-yl]acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7006842
• LogD (pH = 7.4): 1.1633348
• Log P: 1.4039569
• Molar Refractivity: 90.1251 cm^3
• Polarizability: 34.13257 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.23
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5