6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 400663
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C20H21N3O3/c1-11-4-5-14-12(2)18(26-17(14)8-11)20(25)23-7-6-13-9-15(19(21)24)22(3)16(13)10-23/h4-5,8-9H,6-7,10H2,1-3H3,(H2,21,24)
• InChIKey: XHRGFNNLDSJOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1357696
• LogD (pH = 7.4): 2.1357698
• Log P: 2.1357698
• Molar Refractivity: 100.1419 cm^3
• Polarizability: 37.763226 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 2