N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 750859
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(N1CC(N2CCCC2)CC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(C1)N1CCCC1)OC
• InChI: InChI=1S/C18H26N4O3/c1-19-17(23)13-5-6-16(25-2)15(11-13)20-18(24)22-10-7-14(12-22)21-8-3-4-9-21/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WQUVWVKALMHQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-1,3'-bipyrrolidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4971619
• LogD (pH = 7.4): -0.8357694
• Log P: 0.61405176
• Molar Refractivity: 97.9561 cm^3
• Polarizability: 36.517296 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -2.06
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4