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

• ChemBase ID: 501001
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(CNC(=O)c2cc3ncn(c3cc2)CCO)N(C)C)c(ccs1)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-6-9-26-18(13)17(22(2)3)11-20-19(25)14-4-5-16-15(10-14)21-12-23(16)7-8-24/h4-6,9-10,12,17,24H,7-8,11H2,1-3H3,(H,20,25)
• InChIKey: KFVHKOBBZMYITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66572005
• LogD (pH = 7.4): 1.1730689
• Log P: 2.096582
• Molar Refractivity: 104.3656 cm^3
• Polarizability: 40.59249 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.36
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7