N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 775681
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H19N3O3/c1-12-8-15-10-14(5-7-18(15)26-12)19(24)21-11-13-4-6-16-17(9-13)23(3)20(25)22(16)2/h4-10H,11H2,1-3H3,(H,21,24)
• InChIKey: HEMVJDQYQRTGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.1
• LOG S: -4.39
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 98.8051 cm^3
• Polarizability: 37.843487 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.787538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3928823
• LogD (pH = 7.4): 2.3928823
• Log P: 2.3928823