N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase ID: 617594
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(c1cc2n(C)c(=O)n(c2cc1NC(=O)N1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-22(2)16-10-18-17(23(3)20(27)24(18)4)9-15(16)21-19(26)25-11-13-7-5-6-8-14(13)12-25/h5-10H,11-12H2,1-4H3,(H,21,26)
• InChIKey: WJAVODWYMMVQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1,3-dihydroisoindole-2-carboxamide
• Synonyms: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-1,3-dihydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.934378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1703238
• LogD (pH = 7.4): 2.1706638
• Log P: 2.1706693
• Molar Refractivity: 107.1555 cm^3
• Polarizability: 38.983414 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.07
• LOG S: -3.63
• Polar Surface Area: 62.51 Å^2
• Rotatable Bonds: 2