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

• ChemBase ID: 413069
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H20N4O2/c1-23-17-8-7-13(9-18(17)24(2)20(23)26)11-22-19(25)10-14-12-21-16-6-4-3-5-15(14)16/h3-9,12,21H,10-11H2,1-2H3,(H,22,25)
• InChIKey: SLNNUSDHKFRCLM-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-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.113125
• LogD (pH = 7.4): 2.113125
• Log P: 2.113125
• Molar Refractivity: 99.9522 cm^3
• Polarizability: 38.96642 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.53
• LOG S: -3.05
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 4