N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 510337
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(onc(c1)CC)C(=O)NCC1CN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H22N4O2/c1-2-17-9-18(25-22-17)19(24)21-11-16-6-7-23(13-16)12-15-5-3-4-14(8-15)10-20/h3-5,8-9,16H,2,6-7,11-13H2,1H3,(H,21,24)
• InChIKey: FKWWEWHHLYVCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide
• Synonyms: N-{[1-(3-cyanobenzyl)pyrrolidin-3-yl]methyl}-3-ethylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.460974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8740536
• LogD (pH = 7.4): 0.8984775
• Log P: 1.828979
• Molar Refractivity: 96.4745 cm^3
• Polarizability: 36.031906 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.62
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 6