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

• ChemBase ID: 856932
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1C(c3sccc3)CC1)c(c2)N(C)C)C
• Canonical SMILES: O=C(N1CCC1c1cccs1)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H23N5O2S/c1-21(2)14-11-16-15(22(3)19(26)23(16)4)10-12(14)20-18(25)24-8-7-13(24)17-6-5-9-27-17/h5-6,9-11,13H,7-8H2,1-4H3,(H,20,25)
• InChIKey: GQXFKIDJDHILQB-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-(thiophen-2-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-2-(thiophen-2-yl)azetidine-1-carboxamide
• Synonyms: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-2-(2-thienyl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2801797
• LogD (pH = 7.4): 2.2805197
• Log P: 2.2805254
• Molar Refractivity: 108.0574 cm^3
• Polarizability: 39.516186 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 62.51 Å^2
• Rotatable Bonds: 3