N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 496798
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c12C(C(=O)NCc3c(cc4c(c3)OCCO4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H20N4O4/c1-23-12-7-14-13(24-4-5-25-14)6-10(12)8-19-17(22)16-15-11(2-3-18-16)20-9-21-15/h6-7,9,16,18H,2-5,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MFJSSTHTDMONDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824174
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.522336
• LogD (pH = 7.4): -0.38315418
• Log P: -0.28322947
• Molar Refractivity: 89.7683 cm^3
• Polarizability: 34.74513 Å^3
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.08
• LOG S: -2.1
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 4