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

• ChemBase ID: 675777
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)NC)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-5-6-15-13(2)19(27-18(15)9-12)21(26)24-8-7-14-10-16(20(25)22-3)23(4)17(14)11-24/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,25)
• InChIKey: NOTSAHVTJYXHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3594458
• LogD (pH = 7.4): 2.359446
• Log P: 2.359446
• Molar Refractivity: 105.0386 cm^3
• Polarizability: 39.603275 Å^3
• Polar Surface Area: 67.48 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: 1.72
• LOG S: -3.33
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2