2-(1H-1,3-benzodiazol-2-yl)-N-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 478036
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)Nc2cc3c(cc2OC)OCO3)CCC1
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-26-16-10-18-17(27-11-28-18)9-14(16)23-20(25)24-8-4-7-15(24)19-21-12-5-2-3-6-13(12)22-19/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: NUFOHJBPWPGFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(6-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-(6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.253139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3850682
• LogD (pH = 7.4): 2.4903822
• Log P: 2.4919765
• Molar Refractivity: 101.7576 cm^3
• Polarizability: 40.03653 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.95
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 3