N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 567720
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1sc(cc1)C)CCN(C)C)c2
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)ncn2C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H24N4OS/c1-14-5-7-16(25-14)12-23(10-9-21(2)3)19(24)15-6-8-18-17(11-15)20-13-22(18)4/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: FCCDZFGMOOYFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.44
• Polar Surface Area: 41.37 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1589109
• LogD (pH = 7.4): 1.9836571
• Log P: 3.0830324
• Molar Refractivity: 103.3149 cm^3
• Polarizability: 39.979046 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6