3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 387506
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-5-16(22)19-14-10-12(6-7-15(14)24-4)18-17(23)21-9-8-13(11-21)20(2)3/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: VALABTBVQFNZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• Synonyms: 3-(dimethylamino)-N-[4-methoxy-3-(propionylamino)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.313003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0230715
• LogD (pH = 7.4): -0.35220432
• Log P: 1.0721841
• Molar Refractivity: 95.9299 cm^3
• Polarizability: 35.60338 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.23
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5