3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase ID: 851491
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H24N4O2/c1-13-10-16(21-17(11-13)14(2)15(3)24-21)12-23-20(27)8-9-26-19-7-5-4-6-18(19)25-22(26)28/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,27)(H,25,28)
• InChIKey: NFUWTIVUWREYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• Synonyms: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91247
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3717775
• LogD (pH = 7.4): 3.371776
• Log P: 3.3717775
• Molar Refractivity: 111.5448 cm^3
• Polarizability: 42.419968 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.99
• LOG S: -4.5
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 5